ChemSpider 2D Image | 2,3,5-Collidine | C8H11N

2,3,5-Collidine

  • Molecular FormulaC8H11N
  • Average mass121.180 Da
  • Monoisotopic mass121.089149 Da
  • ChemSpider ID12235

More details:






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

2,3,5-Collidine
2,3,5-Trimethylpyridin [German] [ACD/IUPAC Name]
2,3,5-Trimethylpyridine [ACD/IUPAC Name]
2,3,5-Triméthylpyridine [French] [ACD/IUPAC Name]
211-786-1 [EINECS]
29611-84-5 [RN]
Collidine [Wiki]
MFCD00126840 [MDL number]
Pyridine, 2,3,5-trimethyl- [ACD/Index Name]
"PYRIDINE, 2,3,5-TRIMETHYL-"
More...

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

33642OT638 [DBID]
513261_ALDRICH [DBID]
CCRIS 4693 [DBID]
UNII:33642OT638 [DBID]
ZINC02031394 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy [NC-30181]
      colorless liquid Novochemy [NC-30181]
    • Safety:

      20/21/22-36/37/38 Alfa Aesar B23537
      20/21/36/37/39 Novochemy [NC-30181]
      26-36/37 Alfa Aesar B23537
      36/37/38 Novochemy [NC-30181]
      6.1 Alfa Aesar B23537
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar B23537
      GHS02; GHS07; GHS09 Novochemy [NC-30181]
      H302-H312-H332-H315-H319-H335 Alfa Aesar B23537
      H304; H403 Novochemy [NC-30181]
      Harmful/Irritant/Store under Argon SynQuest 3H32-1-1F, 78625
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B23537
      P332+P313; P305+P351+P338 Novochemy [NC-30181]
      R22 Novochemy [NC-30181]
      Warning Alfa Aesar B23537
      Warning Novochemy [NC-30181]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B23537
  • Gas Chromatography
    • Retention Index (Kovats):

      1014 (estimated with error: 83) NIST Spectra mainlib_2202
      1055 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 40 m; Column type: Capillary; Start T: 110 C; CAS no: 695987; Active phase: OV-101; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Zhuravleva, I.L.; Terenina, M.B.; Shenderyuk, V.V.; Golovnya, R.V., Capillary chromatography. Calculation of retention indices of alkylpyridines on the basis of non-equal energy contributions of identical alkyl groups, Zh. Anal. Khim., 45, 1990, 722-729.) NIST Spectra nist ri
      1484 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.22 mm; Column length: 40 m; Column type: Capillary; Start T: 110 C; CAS no: 695987; Active phase: PEG-40M; Phase thickness: 0.40 um; Data type: Kovats RI; Authors: Zhuravleva, I.L.; Terenina, M.B.; Shenderyuk, V.V.; Golovnya, R.V., Capillary chromatography. Calculation of retention indices of alkylpyridines on the basis of non-equal energy contributions of identical alkyl groups, Zh. Anal. Khim., 45, 1990, 722-729.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1060 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 695987; Active phase: SE-30; Data type: Normal alkane RI; Authors: Li, R.; Gao, S.-G.; Xiang, B.-R., Using improved BP neural network in predicting GC retention indices, Computers appl. chem. (Chinese), 17(1-2), 2000, 113-114.) NIST Spectra nist ri
      1045.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 1.7 K/min; Start T: 82 C; End T: 177 C; CAS no: 695987; Active phase: SE-30; Data type: Normal alkane RI; Authors: Bur'yan, P.; Nabivach, V.M., Investigation of composition of higher heterocnitrogen bases of brown coal tar, Coke Chem. (Engl. Transl.), , 1992, 29-33.) NIST Spectra nist ri
    • Retention Index (Linear):

      1076 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; End time: 10 min; Start time: 5 min; CAS no: 695987; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ames, J.M.; Guy, R.C.E.; Kipping, G.J., Effect of pH, temperature, and moisture on the formation of volatile compounds in glycine/glucose model systems, J. Agric. Food Chem., 49, 2001, 4315-4323.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 187.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.6±3.0 kJ/mol
Flash Point: 42.8±0.0 °C
Index of Refraction: 1.502
Molar Refractivity: 38.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 1.66
ACD/KOC (pH 5.5): 25.00
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 16.69
ACD/KOC (pH 7.4): 251.75
Polar Surface Area: 13 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 131.5±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.795  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  184 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.614e+004
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10065 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.48E-006  atm-m3/mole
   Group Method:   9.52E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.854E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -3.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6993
   Biowin2 (Non-Linear Model)     :   0.7992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4927  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4486  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4589
   Biowin6 (MITI Non-Linear Model):   0.4327
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1710
 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):  96.4 Pa (0.723 mm Hg)
  Log Koa (Koawin est  ): 5.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.11E-008 
       Octanol/air (Koa) model:  1.79E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.12E-006 
       Mackay model           :  2.49E-006 
       Octanol/air (Koa) model:  1.43E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4991 E-12 cm3/molecule-sec
      Half-Life =     3.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.681 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.81E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  143.1
      Log Koc:  2.156 

 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 = 1.184 (BCF = 15.27)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      68.82  hours   (2.868 days)
    Half-Life from Model Lake :      843.1  hours   (35.13 days)

 Removal In Wastewater Treatment:
    Total removal:               3.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.85  percent
    Total to Air:                0.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.01            73.4         1000       
   Water     23.3            900          1000       
   Soil      74.5            1.8e+003     1000       
   Sediment  0.175           8.1e+003     0          
     Persistence Time: 917 hr




                    

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