ChemSpider 2D Image | .alpha.-Allylacrylonitrile | C6H7N

α-Allylacrylonitrile

  • Molecular FormulaC6H7N
  • Average mass93.127 Da
  • Monoisotopic mass93.057846 Da
  • ChemSpider ID477467

More details:






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

2-Methylen-4-pentennitril [German] [ACD/IUPAC Name]
2-Méthylène-4-pentènenitrile [French] [ACD/IUPAC Name]
2-Methylene-4-pentenenitrile [ACD/IUPAC Name]
4-Pentenenitrile, 2-methylene- [ACD/Index Name]
α-Allylacrylonitrile

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

Density: 0.8±0.1 g/cm3
Boiling Point: 156.5±19.0 °C at 760 mmHg
Vapour Pressure: 2.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.3±3.0 kJ/mol
Flash Point: 47.7±14.0 °C
Index of Refraction: 1.437
Molar Refractivity: 29.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 9.96
ACD/KOC (pH 5.5): 180.33
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 9.96
ACD/KOC (pH 7.4): 180.33
Polar Surface Area: 24 Å2
Polarizability: 11.5±0.5 10-24cm3
Surface Tension: 27.2±3.0 dyne/cm
Molar Volume: 110.9±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  155.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -45.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2843
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6319.4 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 :   2.83E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.323E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -1.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0102
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9110  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6482  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5871
   Biowin6 (MITI Non-Linear Model):   0.6555
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4945
 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):  373 Pa (2.8 mm Hg)
  Log Koa (Koawin est  ): 3.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04E-009 
       Octanol/air (Koa) model:  8.45E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.9E-007 
       Mackay model           :  6.43E-007 
       Octanol/air (Koa) model:  6.76E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.4580 E-12 cm3/molecule-sec
      Half-Life =     0.302 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.620 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.256875 E-17 cm3/molecule-sec
      Half-Life =     0.912 Days (at 7E11 mol/cm3)
      Half-Life =     21.883 Hrs
   Fraction sorbed to airborne particulates (phi): 4.67E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.73
      Log Koc:  1.660 

 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 = 0.534 (BCF = 3.418)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  0.000283 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.981  hours
    Half-Life from Model Lake :      113.4  hours   (4.727 days)

 Removal In Wastewater Treatment:
    Total removal:              13.47  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.73  percent
    Total to Air:               11.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.31            5.44         1000       
   Water     43.5            360          1000       
   Soil      54.1            720          1000       
   Sediment  0.109           3.24e+003    0          
     Persistence Time: 202 hr




                    

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