ChemSpider 2D Image | 3-Vinylbenzonitrile | C9H7N

3-Vinylbenzonitrile

  • Molecular FormulaC9H7N
  • Average mass129.159 Da
  • Monoisotopic mass129.057846 Da
  • ChemSpider ID191273

More details:

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

3-Vinylbenzonitril [German] [ACD/IUPAC Name]
3-Vinylbenzonitrile [ACD/IUPAC Name]
3-Vinylbenzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 3-ethenyl- [ACD/Index Name]
3-CYANOSTYRENE
3-ethenylbenzonitrile
5338-96-5 [RN]
58869-52-6 [RN]
MFCD00671744

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

NSC3446 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 224.5±19.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.1±3.0 kJ/mol
Flash Point: 89.4±14.0 °C
Index of Refraction: 1.543
Molar Refractivity: 40.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 82.14
ACD/KOC (pH 5.5): 816.71
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 82.14
ACD/KOC (pH 7.4): 816.71
Polar Surface Area: 24 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 39.4±5.0 dyne/cm
Molar Volume: 128.0±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0831  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  413.4
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-005  atm-m3/mole
   Group Method:   2.34E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.416E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -2.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9931
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8314  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5962  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4510
   Biowin6 (MITI Non-Linear Model):   0.4006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2338
 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):  10.4 Pa (0.0783 mm Hg)
  Log Koa (Koawin est  ): 5.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E-007 
       Octanol/air (Koa) model:  6.19E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.04E-005 
       Mackay model           :  2.3E-005 
       Octanol/air (Koa) model:  4.96E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.6237 E-12 cm3/molecule-sec
      Half-Life =     0.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.821 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 1.67E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  307.1
      Log Koc:  2.487 

 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 = 1.180 (BCF = 15.15)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       29.6  hours   (1.233 days)
    Half-Life from Model Lake :      418.2  hours   (17.42 days)

 Removal In Wastewater Treatment:
    Total removal:               4.17  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  percent
    Total to Air:                1.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.651           5.55         1000       
   Water     27.1            360          1000       
   Soil      72.1            720          1000       
   Sediment  0.172           3.24e+003    0          
     Persistence Time: 423 hr

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