ChemSpider 2D Image | 1,1-Difluoroethyl | C2H3F2

1,1-Difluoroethyl

  • Molecular FormulaC2H3F2
  • Average mass65.042 Da
  • Monoisotopic mass65.020279 Da
  • ChemSpider ID124459

More details:






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

1,1-Difluorethyl [German] [ACD/IUPAC Name]
1,1-Difluoroethyl [ACD/IUPAC Name]
1,1-Difluoroéthyl [French] [ACD/IUPAC Name]
Ethyl, 1,1-difluoro- [ACD/Index Name]
24314-99-6 [RN]
Ethyl radical, 1,1-difluoro-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.13
    Log Kow (Exper. database match) =  0.75
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -47.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -158.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -117 deg C
    BP  (exp database):  -24.9 deg C
    VP  (exp database):  4.55E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5656
       log Kow used: 0.75 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3200 mg/L (21 deg C)
        Exper. Ref:  HORVATH,AL (1982)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8003.9 mg/L
    Wat Sol (Exper. database match) =  3200.00
       Exper. Ref:  HORVATH,AL (1982)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-001  atm-m3/mole
   Group Method:   2.03E-002  atm-m3/mole
   Exper Database: 2.03E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.168E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (exp database)
  Log Kaw used:  -0.081  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  0.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7161
   Biowin2 (Non-Linear Model)     :   0.8880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0532  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7524  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5001
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5907
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.07E+005 Pa (4.55E+003 mm Hg)
  Log Koa (Koawin est  ): 0.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.95E-012 
       Octanol/air (Koa) model:  1.66E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.79E-010 
       Mackay model           :  3.96E-010 
       Octanol/air (Koa) model:  1.33E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0348 E-12 cm3/molecule-sec
      Half-Life =   307.163 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.87E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.04
      Log Koc:  1.545 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.157E-013  L/mol-sec
  Kb Half-Life at pH 8: 1.898E+011  years  
  Kb Half-Life at pH 7: 1.898E+012  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.75 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0203 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.8528  hours   (51.17 min)
    Half-Life from Model Lake :      77.45  hours   (3.227 days)

 Removal In Wastewater Treatment:
    Total removal:              88.78  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.43  percent
    Total to Air:               88.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       55.7            7.55e+003    1000       
   Water     42.7            360          1000       
   Soil      1.44            720          1000       
   Sediment  0.0824          3.24e+003    0          
     Persistence Time: 145 hr




                    

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