ChemSpider 2D Image | 2-Methylcyclopropanecarbonitrile | C5H7N


  • Molecular FormulaC5H7N
  • Average mass81.116 Da
  • Monoisotopic mass81.057846 Da
  • ChemSpider ID280463

More details:

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

2-Methylcyclopropancarbonitril [German] [ACD/IUPAC Name]
2-Methylcyclopropanecarbonitrile [ACD/IUPAC Name]
2-Méthylcyclopropanecarbonitrile [French] [ACD/IUPAC Name]
Cyclopropanecarbonitrile, 2-methyl- [ACD/Index Name]
6142-59-2 [RN]
atoms 6 bonds 6

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 138.9±9.0 °C at 760 mmHg
    Vapour Pressure: 6.6±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 37.6±3.0 kJ/mol
    Flash Point: 34.6±6.5 °C
    Index of Refraction: 1.442
    Molar Refractivity: 23.0±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.41
    ACD/LogD (pH 5.5): 0.67
    ACD/BCF (pH 5.5): 1.89
    ACD/KOC (pH 5.5): 54.80
    ACD/LogD (pH 7.4): 0.67
    ACD/BCF (pH 7.4): 1.89
    ACD/KOC (pH 7.4): 54.80
    Polar Surface Area: 24 Å2
    Polarizability: 9.1±0.5 10-24cm3
    Surface Tension: 31.2±5.0 dyne/cm
    Molar Volume: 87.1±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) =  1.07
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  140.28  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -40.06  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.27  (Mean VP of Antoine & Grain methods)
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  8653
           log Kow used: 1.07 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  18011 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.15E-005  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.734E-005 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.07  (KowWin est)
      Log Kaw used:  -2.890  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  3.960
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0159
       Biowin2 (Non-Linear Model)     :   0.9985
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9375  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6655  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5875
       Biowin6 (MITI Non-Linear Model):   0.6023
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7154
     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):  769 Pa (5.77 mm Hg)
      Log Koa (Koawin est  ): 3.960
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.9E-009 
           Octanol/air (Koa) model:  2.24E-009 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.41E-007 
           Mackay model           :  3.12E-007 
           Octanol/air (Koa) model:  1.79E-007 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   0.2654 E-12 cm3/molecule-sec
          Half-Life =    40.302 Days (12-hr day; 1.5E6 OH/cm3)
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 2.26E-007 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  25.86
          Log Koc:  1.413 
     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 = 0.123 (BCF = 1.326)
           log Kow used: 1.07 (estimated)
     Volatilization from Water:
        Henry LC:  3.15E-005 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      17.66  hours
        Half-Life from Model Lake :      268.2  hours   (11.17 days)
     Removal In Wastewater Treatment:
        Total removal:               3.56  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  percent
        Total to Air:                1.69  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       11.3            967          1000       
       Water     40.3            360          1000       
       Soil      48.3            720          1000       
       Sediment  0.0819          3.24e+003    0          
         Persistence Time: 350 hr

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