ChemSpider 2D Image | 2-Iminobutanenitrile | C4H6N2

2-Iminobutanenitrile

  • Molecular FormulaC4H6N2
  • Average mass82.104 Da
  • Monoisotopic mass82.053101 Da
  • ChemSpider ID14084300

More details:

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

2-Iminobutanenitrile [ACD/IUPAC Name]
2-Iminobutanenitrile [French] [ACD/IUPAC Name]
2-Iminobutannitril [German] [ACD/IUPAC Name]
Butanenitrile, 2-imino- [ACD/Index Name]
117506-10-2 [RN]
2-IMINOBUTYRONITRILE
MFCD00082973

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 85.6±23.0 °C at 760 mmHg
    Vapour Pressure: 68.8±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 32.6±3.0 kJ/mol
    Flash Point: 5.6±22.6 °C
    Index of Refraction: 1.466
    Molar Refractivity: 24.6±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.42
    ACD/LogD (pH 5.5): 0.76
    ACD/BCF (pH 5.5): 2.22
    ACD/KOC (pH 5.5): 61.52
    ACD/LogD (pH 7.4): 0.76
    ACD/BCF (pH 7.4): 2.22
    ACD/KOC (pH 7.4): 61.56
    Polar Surface Area: 48 Å2
    Polarizability: 9.8±0.5 10-24cm3
    Surface Tension: 34.5±7.0 dyne/cm
    Molar Volume: 89.0±7.0 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) =  -0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  185.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.723  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.861e+005
       log Kow used: -0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3401.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.023E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.56  (KowWin est)
  Log Kaw used:  -0.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  -0.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0155
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9353  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6641  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5894
   Biowin6 (MITI Non-Linear Model):   0.6981
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7825
 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):  87.6 Pa (0.657 mm Hg)
  Log Koa (Koawin est  ): -0.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.42E-008 
       Octanol/air (Koa) model:  1.55E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.24E-006 
       Mackay model           :  2.74E-006 
       Octanol/air (Koa) model:  1.24E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3161 E-12 cm3/molecule-sec
      Half-Life =     8.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    97.524 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.99E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.79
      Log Koc:  1.394 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.0107 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9742  hours   (58.45 min)
    Half-Life from Model Lake :      86.61  hours   (3.609 days)

 Removal In Wastewater Treatment:
    Total removal:              80.78  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.54  percent
    Total to Air:               80.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       47.8            195          1000       
   Water     49.8            360          1000       
   Soil      2.34            720          1000       
   Sediment  0.0913          3.24e+003    0          
     Persistence Time: 126 hr

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