ChemSpider 2D Image | Cinnamonitrile | C9H7N

Cinnamonitrile

  • Molecular FormulaC9H7N
  • Average mass129.159 Da
  • Monoisotopic mass129.057846 Da
  • ChemSpider ID67242

More details:

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

2-Propenenitrile, 3-phenyl- [ACD/Index Name]
3-Phenylacrylonitril [German] [ACD/IUPAC Name]
3-Phenylacrylonitrile [ACD/IUPAC Name]
3-Phénylacrylonitrile [French] [ACD/IUPAC Name]
4360-47-8 [RN]
Cinnamonitrile
132721-34-7 [RN]
1885-38-7 [RN]
3-PHENYL-2-PROPENENITRILE
3-Phenylacrylonitrile, 3-Phenylprop-2-enenitrile
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.0±0.1 g/cm3
    Boiling Point: 263.8±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.2±3.0 kJ/mol
    Flash Point: 105.2±11.2 °C
    Index of Refraction: 1.595
    Molar Refractivity: 42.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.32
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 37.78
    ACD/KOC (pH 5.5): 468.43
    ACD/LogD (pH 7.4): 2.38
    ACD/BCF (pH 7.4): 37.78
    ACD/KOC (pH 7.4): 468.43
    Polar Surface Area: 24 Å2
    Polarizability: 16.7±0.5 10-24cm3
    Surface Tension: 43.8±3.0 dyne/cm
    Molar Volume: 123.8±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) =  1.84
    Log Kow (Exper. database match) =  1.96
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0129  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  22 deg C
    BP  (exp database):  263.8 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1067
       log Kow used: 1.96 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1652.8 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 :   6.16E-006  atm-m3/mole
   Group Method:   2.39E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.055E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (exp database)
  Log Kaw used:  -3.599  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1211
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8534  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6011  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4530
   Biowin6 (MITI Non-Linear Model):   0.4228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4301
 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):  1.73 Pa (0.013 mm Hg)
  Log Koa (Koawin est  ): 5.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-006 
       Octanol/air (Koa) model:  8.89E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.25E-005 
       Mackay model           :  0.000138 
       Octanol/air (Koa) model:  7.11E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8572 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  12.0732 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   11.822 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   10.631 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.052500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    21.829 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    10.914 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0001 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  333.9
      Log Koc:  2.524 

 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 = 0.809 (BCF = 6.445)
       log Kow used: 1.96 (expkow database)

 Volatilization from Water:
    Henry LC:  2.39E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      279.6  hours   (11.65 days)
    Half-Life from Model Lake :       3145  hours   (131 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.96            22.6         1000       
   Water     31.8            360          1000       
   Soil      66.2            720          1000       
   Sediment  0.107           3.24e+003    0          
     Persistence Time: 423 hr

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