ChemSpider 2D Image | 3-(4-Fluorophenyl)acrylonitrile | C9H6FN

3-(4-Fluorophenyl)acrylonitrile

  • Molecular FormulaC9H6FN
  • Average mass147.149 Da
  • Monoisotopic mass147.048431 Da
  • ChemSpider ID326073

More details:

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

2-Propenenitrile, 3-(4-fluorophenyl)- [ACD/Index Name]
3-(4-Fluorophenyl)acrylonitrile [ACD/IUPAC Name]
3-(4-Fluorophényl)acrylonitrile [French] [ACD/IUPAC Name]
3-(4-Fluorphenyl)acrylonitril [German] [ACD/IUPAC Name]
(E)-3-(4-fluorophenyl)-2-propenenitrile
24654-48-6 [RN]
3-(4-fluorophenyl)prop-2-enenitrile
4-Fluorocinnamonitrile
7182-77-6 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 249.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 101.6±24.1 °C
Index of Refraction: 1.571
Molar Refractivity: 42.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.52
ACD/KOC (pH 5.5): 392.59
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.52
ACD/KOC (pH 7.4): 392.59
Polar Surface Area: 24 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 128.0±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0283  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  769.8
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1635.4 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 :   7.19E-006  atm-m3/mole
   Group Method:   6.74E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.118E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -3.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.572
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1745
   Biowin2 (Non-Linear Model)     :   0.0069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3847  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4086
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3073
 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):  3.68 Pa (0.0276 mm Hg)
  Log Koa (Koawin est  ): 5.572
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15E-007 
       Octanol/air (Koa) model:  9.16E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.94E-005 
       Mackay model           :  6.52E-005 
       Octanol/air (Koa) model:  7.33E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3203 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  12.5363 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   11.338 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   10.238 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): 4.73E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  540.7
      Log Koc:  2.733 

 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 = 0.870 (BCF = 7.411)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      106.6  hours   (4.442 days)
    Half-Life from Model Lake :       1265  hours   (52.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.65  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  percent
    Total to Air:                0.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.12            21.7         1000       
   Water     30.1            900          1000       
   Soil      68.7            1.8e+003     1000       
   Sediment  0.122           8.1e+003     0          
     Persistence Time: 788 hr

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