ChemSpider 2D Image | 2,6-dimethoxytoluene | C9H12O2

2,6-dimethoxytoluene

  • Molecular FormulaC9H12O2
  • Average mass152.190 Da
  • Monoisotopic mass152.083725 Da
  • ChemSpider ID72054

More details:

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

1,3-Dimethoxy-2-methylbenzene [ACD/IUPAC Name]
1,3-Diméthoxy-2-méthylbenzène [French] [ACD/IUPAC Name]
1,3-Dimethoxy-2-methylbenzol [German] [ACD/IUPAC Name]
2,6-dimethoxytoluene
227-131-8 [EINECS]
5673-07-4 [RN]
Benzene, 1,3-dimethoxy-2-methyl- [ACD/Index Name]
MFCD00008374 [MDL number]
[5673-07-4] [RN]
227-131-8MFCD00008374
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3P2C6I4244 [DBID]
04.07.5673 [DBID]
5673/7/4 0:00:00 [DBID]
CCRIS 4693 [DBID]
D137200_ALDRICH [DBID]
NSC 62674 [DBID]
NSC62674 [DBID]
UNII:3P2C6I4244 [DBID]
ZINC00404372 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B22606
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B22606
  • Gas Chromatography

    • Retention Index (Kovats):

      1172 (estimated with error: 68) NIST Spectra mainlib_352783, replib_108118, replib_237412
      1243 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 200 C; CAS no: 5673074; Active phase: Apiezon L; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1224 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 230 C; End time: 25 min; Start time: 4 min; CAS no: 5673074; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, K.-G.; Lee, S.-E.; Takeoka, G.R.; Kim, J.-H.; Park, B.-S., Antioxidant activity and characterization of volatile constituents of beechwood creosote, J. Sci. Food Agric., 85(9), 2005, 1580-1586.) NIST Spectra nist ri
      1225 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 230 C; End time: 25 min; Start time: 4 min; CAS no: 5673074; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, K.-G.; Lee, S.-E.; Takeoka, G.R.; Kim, J.-H.; Park, B.-S., Antioxidant activity and characterization of volatile constituents of beechwood creosote, J. Sci. Food Agric., 85(9), 2005, 1580-1586.) NIST Spectra nist ri
      1240.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 0.5 min; CAS no: 5673074; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guillen, M.D.; Manzanos, M.J., Study of the volatile composition of an aqueous oak smoke preparation, Food Chem., 79, 2002, 283-292.) NIST Spectra nist ri
      1266 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 240 C; End time: 20 min; Start time: 8 min; CAS no: 5673074; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kim, H.-J.; Kim, K.; Kim, N.-S.; Lee, D.-S., Determination of floral fragrances of Rosa hybrida using solid-phase trapping-solvent extraction and gas chromatography-mass spectrometry, J. Chromatogr. A, 902, 2000, 389-404.) NIST Spectra nist ri
      1790 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 30C(4min) =>2C/min =>170C(25min)=>10C/min =>210C(10min); CAS no: 5673074; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, K.-G.; Lee, S.-E.; Takeoka, G.R.; Kim, J.-H.; Park, B.-S., Antioxidant activity and characterization of volatile constituents of beechwood creosote, J. Sci. Food Agric., 85(9), 2005, 1580-1586.) NIST Spectra nist ri
      1797 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 30C(4min) =>2C/min =>170C(25min)=>10C/min =>210C(10min); CAS no: 5673074; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, K.-G.; Lee, S.-E.; Takeoka, G.R.; Kim, J.-H.; Park, B.-S., Antioxidant activity and characterization of volatile constituents of beechwood creosote, J. Sci. Food Agric., 85(9), 2005, 1580-1586.) NIST Spectra nist ri
      1783 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 240 C; End time: 20 min; Start time: 8 min; CAS no: 5673074; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kim, H.-J.; Kim, K.; Kim, N.-S.; Lee, D.-S., Determination of floral fragrances of Rosa hybrida using solid-phase trapping-solvent extraction and gas chromatography-mass spectrometry, J. Chromatogr. A, 902, 2000, 389-404.) NIST Spectra nist ri

    • Retention Index (Linear):

      1264.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 5673074; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 210.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.9±3.0 kJ/mol
Flash Point: 96.7±0.0 °C
Index of Refraction: 1.490
Molar Refractivity: 44.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.89
ACD/KOC (pH 5.5): 643.59
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.89
ACD/KOC (pH 7.4): 643.59
Polar Surface Area: 18 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 29.5±3.0 dyne/cm
Molar Volume: 153.7±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) =  2.70
    Log Kow (Exper. database match) =  2.87
       Exper. Ref:  Nakagawa,Y et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.135  (Modified Grain method)
    MP  (exp database):  39-41 deg C
    Subcooled liquid VP: 0.181 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  262.7
       log Kow used: 2.87 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  172.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-005  atm-m3/mole
   Group Method:   3.79E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.029E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (exp database)
  Log Kaw used:  -3.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9936
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6718  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7139  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7168
   Biowin6 (MITI Non-Linear Model):   0.8152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3749
 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):  24.1 Pa (0.181 mm Hg)
  Log Koa (Koawin est  ): 5.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-007 
       Octanol/air (Koa) model:  2.14E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.49E-006 
       Mackay model           :  9.94E-006 
       Octanol/air (Koa) model:  1.71E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.7952 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.22E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  141.5
      Log Koc:  2.151 

 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 = 1.510 (BCF = 32.35)
       log Kow used: 2.87 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00379 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.449  hours
    Half-Life from Model Lake :      119.3  hours   (4.969 days)

 Removal In Wastewater Treatment:
    Total removal:              61.16  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     3.02  percent
    Total to Air:               58.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.655           1.27         1000       
   Water     37.1            900          1000       
   Soil      61.6            1.8e+003     1000       
   Sediment  0.636           8.1e+003     0          
     Persistence Time: 221 hr

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