ChemSpider 2D Image | 3-(2,4-Difluorophenyl)propanenitrile | C9H7F2N

3-(2,4-Difluorophenyl)propanenitrile

  • Molecular FormulaC9H7F2N
  • Average mass167.155 Da
  • Monoisotopic mass167.054657 Da
  • ChemSpider ID13531804

More details:

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

3-(2,4-Difluorophenyl)propanenitrile [ACD/IUPAC Name]
3-(2,4-Difluorophényl)propanenitrile [French] [ACD/IUPAC Name]
3-(2,4-Difluorphenyl)propannitril [German] [ACD/IUPAC Name]
Benzenepropanenitrile, 2,4-difluoro- [ACD/Index Name]
134672-74-5 [RN]
2,4-DIFLUOROBENZENEPROPANENITRILE
2,4-Difluorophenylpropanenitrile
3-(2,4-Difluoro-phenyl)-propionitrile
MFCD07368838

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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 260.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.8±3.0 kJ/mol
Flash Point: 111.5±23.2 °C
Index of Refraction: 1.486
Molar Refractivity: 40.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.85
ACD/KOC (pH 5.5): 273.89
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.85
ACD/KOC (pH 7.4): 273.89
Polar Surface Area: 24 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 140.6±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0399  (Modified Grain method)
    Subcooled liquid VP: 0.0451 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  276.3
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  729.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-006  atm-m3/mole
   Group Method:   6.29E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.176E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -3.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5903
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8587  (months      )
   Biowin4 (Primary Survey Model) :   3.4998  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3396
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4540
 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):  6.01 Pa (0.0451 mm Hg)
  Log Koa (Koawin est  ): 6.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.99E-007 
       Octanol/air (Koa) model:  3.79E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.8E-005 
       Mackay model           :  3.99E-005 
       Octanol/air (Koa) model:  3.03E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0577 E-12 cm3/molecule-sec
      Half-Life =     2.636 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.9E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  894
      Log Koc:  2.951 

 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 = 1.190 (BCF = 15.48)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      121.7  hours   (5.069 days)
    Half-Life from Model Lake :       1436  hours   (59.82 days)

 Removal In Wastewater Treatment:
    Total removal:               3.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.85  percent
    Total to Air:                0.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.34            63.3         1000       
   Water     21.4            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  0.168           1.3e+004     0          
     Persistence Time: 1.27e+003 hr

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