ChemSpider 2D Image | 2,4-Xylidine | C8H11N

2,4-Xylidine

  • Molecular FormulaC8H11N
  • Average mass121.180 Da
  • Monoisotopic mass121.089149 Da
  • ChemSpider ID13869462

More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Amino-2,4-dimethylbenzene
2,4-Dimethyl aniline
2,4-Dimethylanilin [German] [ACD/IUPAC Name]
2,4-Dimethylaniline [ACD/IUPAC Name]
2,4-Diméthylaniline [French] [ACD/IUPAC Name]
2,4-dimethyl-Benzenamine
2,4-dimethylphenylamine
2,4-Xylidine [Wiki]
202-440-0 [EINECS]
4-Amino-1,3-dimethylbenzene
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

367R1L22C9 [DBID]
MFCD00007738 [DBID]
240915_ALDRICH [DBID]
301493_ALDRICH [DBID]
39480_FLUKA [DBID]
442315_SUPELCO [DBID]
AI3-16558 [DBID]
AIDS018976 [DBID]
AIDS-018976 [DBID]
BRN 0636243 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      dark brown liquid OU Chemical Safety Data (No longer updated) More details
      Not Available Novochemy [NC-29801]
      Pale-yellow to brown liquid with a weak, aromatic, amine-like odor. NIOSH ZE8575000
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 467 mg kg-1, ORL-MUS LD50 250 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy [NC-29801]
      20/21/22-36/37/38 Alfa Aesar [H61779] , L02744
      20/21/36/37/39 Novochemy [NC-29801]
      23/24/25-33-40-51/53 Alfa Aesar [H61779] , L02744
      28-36/37-45-61 Alfa Aesar [H61779] , L02744
      6.1 Alfa Aesar L02744
      9-23-26-36/37-60 Alfa Aesar [H61779] , L02744
      Danger Alfa Aesar L02744
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar L02744
      GHS07; GHS09 Novochemy [NC-29801]
      H301-H311-H331-H351-H373-H411 Alfa Aesar L02744
      H332; H403 Novochemy [NC-29801]
      HARMFUL TO THE ENVIRONMENT / TOXIC Alfa Aesar L02744
      P260-P261-P301+P310-P361-P405-P501a Alfa Aesar L02744
      P332+P313; P305+P351+P338 Novochemy [NC-29801]
      R22 Novochemy [NC-29801]
      Safety glasses, gloves, adequate ventilation. OU Chemical Safety Data (No longer updated) More details
      Toxic/Light Sensitive/Keep Cold SynQuest 3730-1-W7, 74244
      Warning Novochemy [NC-29801]
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH ZE8575000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH ZE8575000
    • Symptoms:

      Anoxia, cyanosis, methemoglobinemia; lung, liver, kidney damage NIOSH ZE8575000
    • Target Organs:

      respiratory system, blood, liver, kidneys, cardiovascular system NIOSH ZE8575000
    • Incompatibility:

      Strong oxidizers, hypochlorite salts NIOSH ZE8575000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation Provide: Eyewash, Quick drench NIOSH ZE8575000
    • Exposure Limits:

      NIOSH REL : TWA 2 ppm (10 mg/m 3 ) [skin] OSHA PEL ?: TWA 5 ppm (25 mg/m 3 ) [skin] NIOSH ZE8575000
    • Chemical Class:

      A primary arylamine that is aniline in which the hydrogens at the 2- and 4-positions are replaced by methyl groups. A clear to yellow liquid, it is used in production of certain dyes, pesticides and other chemicals. ChEBI CHEBI:27840, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27840
  • Gas Chromatography
    • Retention Index (Kovats):

      1219 (estimated with error: 83) NIST Spectra mainlib_228784, replib_109632, replib_281623, replib_291411
      1167.01 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Start T: 170 C; CAS no: 95681; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Kovats RI; Authors: Kuhn, E.R., Selectivity vs. polarity: the fundamentals of chromatographic separation, J. Sep. Sci., 24, 2001, 473-476.) NIST Spectra nist ri
      1145.7 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 20 m; Column type: Capillary; Start T: 150 C; CAS no: 95681; Active phase: OV-101; Data type: Kovats RI; Authors: Cha, K.-W.; Lee, D.-J., Prediction of retention indices of various compounds in gas-liquid chromatography, J. Korean Chem. Soc., 38(2), 1994, 108-120.) NIST Spectra nist ri
      1160.7 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 20 m; Column type: Capillary; Start T: 180 C; CAS no: 95681; Active phase: OV-101; Data type: Kovats RI; Authors: Cha, K.-W.; Lee, D.-J., Prediction of retention indices of various compounds in gas-liquid chromatography, J. Korean Chem. Soc., 38(2), 1994, 108-120.) NIST Spectra nist ri
      1960 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.02 in; Column length: 15.24 m; Column type: Capillary; Start T: 130 C; CAS no: 95681; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Hedin, P.A.; Thopson, A.C.; Gueldner, R.C.; Minyard, J.P., Volatile constituents of the boll weevil, J. Insect. Physiol., 18, 1972, 79-86.) NIST Spectra nist ri
      1976 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 210 C; CAS no: 95681; Active phase: PEG-20M; Substrate: Chromosorb G; Data type: Kovats RI; Authors: Still, R.H.; Evans, M.B.; Whitehead, A., Thermal Degradation of Polymers. V. Vacuum Pyrolysis of Poly (p-N,N-dimethylaminostyrene) . The Products Volatile at Pyrolysis Temperature, Liquid or Gaseous at Room Temperature, J. Appl. Polym. Sci., 16, 1972, 3207-3221.) NIST Spectra nist ri
    • Retention Index (Lee):

      196.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 95681; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1131 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 95681; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1136 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 95681; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
    • Retention Index (Linear):

      1123.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 325 C; CAS no: 95681; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003.) NIST Spectra nist ri
      1137.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 95681; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      1167 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 95681; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 214.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.1±3.0 kJ/mol
Flash Point: 90.6±0.0 °C
Index of Refraction: 1.559
Molar Refractivity: 40.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 12.69
ACD/KOC (pH 5.5): 201.67
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.70
ACD/KOC (pH 7.4): 249.64
Polar Surface Area: 26 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 124.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.17
    Log Kow (Exper. database match) =  1.68
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.178  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -14.3 deg C
    BP  (exp database):  214 deg C
    VP  (exp database):  1.33E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3652
       log Kow used: 1.68 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2175.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-006  atm-m3/mole
   Group Method:   2.50E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.772E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (exp database)
  Log Kaw used:  -4.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5654
   Biowin2 (Non-Linear Model)     :   0.6307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6467  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4275  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3015
   Biowin6 (MITI Non-Linear Model):   0.2272
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4716
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  17.7 Pa (0.133 mm Hg)
  Log Koa (Koawin est  ): 5.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E-007 
       Octanol/air (Koa) model:  1.24E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.11E-006 
       Mackay model           :  1.35E-005 
       Octanol/air (Koa) model:  9.91E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.0353 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.792 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.82E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119.9
      Log Koc:  2.079 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.594 (BCF = 3.923)
       log Kow used: 1.68 (expkow database)

 Volatilization from Water:
    Henry LC:  2.5E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      258.9  hours   (10.79 days)
    Half-Life from Model Lake :       2917  hours   (121.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.12            1.58         1000       
   Water     38.1            900          1000       
   Soil      61.7            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 690 hr




                    

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