ChemSpider 2D Image | o-Tolunitrile | C8H7N

o-Tolunitrile

  • Molecular FormulaC8H7N
  • Average mass117.148 Da
  • Monoisotopic mass117.057846 Da
  • ChemSpider ID21106523

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

2-Methylbenzonitril [German] [ACD/IUPAC Name]
2-Methylbenzonitrile [ACD/IUPAC Name]
2-Méthylbenzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 2-methyl- [ACD/Index Name]
o-Tolunitrile
1-Cyano-2-methylbenzene
1-Methyl-2-cyanobenzene
208-451-7 [EINECS]
25550-22-5 [RN]
2-Cyanotoluene
More...

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

89660_ALDRICH [DBID]
NSC 66549 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      23-26-37-60-61 Alfa Aesar B22231
      23-26-37-61 Alfa Aesar B22231
      36/38-52/53 Alfa Aesar B22231
      H315-H319-H412 Alfa Aesar B22231
      P261-P280g-P273-P305+P351+P338 Alfa Aesar B22231
      Warning Alfa Aesar B22231
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar B22231
  • Gas Chromatography
    • Retention Index (Kovats):

      1071 (estimated with error: 83) NIST Spectra mainlib_228794, replib_2004, replib_118646, replib_196995
    • Retention Index (Lee):

      172.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; End time: 15 min; Start time: 5 min; CAS no: 529191; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Shao, X.; Wang, G.; Sun, Y.; Zhang, R.; Xie, K.; Liu, H., Determination and Characterization of the Pyrolysis Products of Isoprocarb by GC-MS, J. Chromatogr. Sci., 44, 2006, 141-147.) NIST Spectra nist ri
      181.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 30 min; CAS no: 529191; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.33 um; Data type: Lee RI; Authors: Wang, S.-F.; Liu, B.-Z.; Sun, K.-J.; Su, Q.-D., Gas chromatographic-mass spectrometric determination of polycyclic aromatic hydrocarbons formed during the pyrolysis of phenylalanine, J. Chromatogr. A, 1025, 2004, 255-261.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1107.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 30 min; CAS no: 529191; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Wang, S.-F.; Liu, B.-Z.; Sun, K.-J.; Su, Q.-D., Gas chromatographic-mass spectrometric determination of polycyclic aromatic hydrocarbons formed during the pyrolysis of phenylalanine, J. Chromatogr. A, 1025, 2004, 255-261.) NIST Spectra nist ri
    • Retention Index (Linear):

      1912 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; CAS no: 529191; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shigematsu, H.; Shiratsuchi, H.; Osajima, Y., Comparison of volatile compounds among different grades of green tea and their relations to odor attributes, J. Agric. Food Chem., 43, 1995, 1621-1625., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; CAS no: 529191; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shigematsu, H.; Shiratsuchi, H.; Osajima, Y., Comparison of the odor concentrates by SDE and adsorptive column method from green tea infusion, J. Agric. Food Chem., 43, 1995, 1616-1620.) 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: 206.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.2±3.0 kJ/mol
Flash Point: 78.0±11.2 °C
Index of Refraction: 1.531
Molar Refractivity: 35.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.48
ACD/KOC (pH 5.5): 411.10
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.48
ACD/KOC (pH 7.4): 411.10
Polar Surface Area: 24 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 39.6±5.0 dyne/cm
Molar Volume: 116.1±5.0 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) =  2.09
    Log Kow (Exper. database match) =  2.21
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.281  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -13.5 deg C
    BP  (exp database):  205 deg C
    VP  (exp database):  4.48E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  723.7
       log Kow used: 2.21 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  176.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.74E-005  atm-m3/mole
   Group Method:   4.77E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.985E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (exp database)
  Log Kaw used:  -2.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0534
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7831  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5450  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5096
   Biowin6 (MITI Non-Linear Model):   0.5412
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0826
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  59.7 Pa (0.448 mm Hg)
  Log Koa (Koawin est  ): 4.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.02E-008 
       Octanol/air (Koa) model:  1.7E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.81E-006 
       Mackay model           :  4.02E-006 
       Octanol/air (Koa) model:  1.36E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0348 E-12 cm3/molecule-sec
      Half-Life =    10.336 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.92E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  162.3
      Log Koc:  2.210 

 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 = 1.002 (BCF = 10.04)
       log Kow used: 2.21 (expkow database)

 Volatilization from Water:
    Henry LC:  4.77E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      14.39  hours
    Half-Life from Model Lake :      247.7  hours   (10.32 days)

 Removal In Wastewater Treatment:
    Total removal:               4.93  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  percent
    Total to Air:                2.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.43            248          1000       
   Water     27.3            360          1000       
   Soil      65.2            720          1000       
   Sediment  0.124           3.24e+003    0          
     Persistence Time: 421 hr




                    

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