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Search term: MF = 'C_{9}H_{7}F_{2}N'
ChemSpider 2D Image | 3-(1,1-Difluoroethyl)benzonitrile | C9H7F2N

3-(1,1-Difluoroethyl)benzonitrile

  • Molecular FormulaC9H7F2N
  • Average mass167.155 Da
  • Monoisotopic mass167.054657 Da
  • ChemSpider ID11284619

More details:

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

3-(1,1-Difluorethyl)benzonitril [German] [ACD/IUPAC Name]
3-(1,1-Difluoroethyl)benzonitrile [ACD/IUPAC Name]
3-(1,1-Difluoroéthyl)benzonitrile [French] [ACD/IUPAC Name]
55805-06-6 [RN]
Benzonitrile, 3-(1,1-difluoroethyl)- [ACD/Index Name]
MFCD27925456 [MDL number]
TS-02246

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 227.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 46.4±3.0 kJ/mol
    Flash Point: 91.2±24.6 °C
    Index of Refraction: 1.480
    Molar Refractivity: 40.8±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.38
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 52.99
    ACD/KOC (pH 5.5): 596.72
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 52.99
    ACD/KOC (pH 7.4): 596.72
    Polar Surface Area: 24 Å2
    Polarizability: 16.2±0.5 10-24cm3
    Surface Tension: 33.6±5.0 dyne/cm
    Molar Volume: 143.6±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.169  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  85.04
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.371E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -1.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7910
   Biowin2 (Non-Linear Model)     :   0.9722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5353  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3879  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4222
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0406
 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):  20.8 Pa (0.156 mm Hg)
  Log Koa (Koawin est  ): 4.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E-007 
       Octanol/air (Koa) model:  2.23E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.21E-006 
       Mackay model           :  1.15E-005 
       Octanol/air (Koa) model:  1.78E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5648 E-12 cm3/molecule-sec
      Half-Life =    18.939 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.37E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  700.4
      Log Koc:  2.845 

 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 = 1.651 (BCF = 44.78)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  0.000302 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.826  hours
    Half-Life from Model Lake :      150.1  hours   (6.256 days)

 Removal In Wastewater Treatment:
    Total removal:              17.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.61  percent
    Total to Air:               11.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.92            455          1000       
   Water     14.1            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.358           8.1e+003     0          
     Persistence Time: 808 hr

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