ChemSpider 2D Image | Difluoromethyl | CHF2

Difluoromethyl

  • Molecular FormulaCHF2
  • Average mass51.015 Da
  • Monoisotopic mass51.004631 Da
  • ChemSpider ID121329

More details:






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

Difluormethyl [German] [ACD/IUPAC Name]
Difluoromethyl [ACD/IUPAC Name]
Difluorométhyl [French] [ACD/IUPAC Name]
Difluoromethyl radical
Methyl, difluoro- [ACD/Index Name]
2670-13-5 [RN]
CHF2

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

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) =  0.71
    Log Kow (Exper. database match) =  0.20
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -59.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -159.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.59E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -136 deg C
    BP  (exp database):  -51.6 deg C
    VP  (exp database):  1.26E+04 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.662e+004
       log Kow used: 0.20 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12954 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.130E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.20  (exp database)
  Log Kaw used:  1.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  -0.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7228
   Biowin2 (Non-Linear Model)     :   0.9064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0842  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7727  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6415
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8621
 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):  1.68E+006 Pa (1.26E+004 mm Hg)
  Log Koa (Koawin est  ): -0.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E-012 
       Octanol/air (Koa) model:  3.26E-014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.45E-011 
       Mackay model           :  1.43E-010 
       Octanol/air (Koa) model:  2.61E-012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0083 E-12 cm3/molecule-sec
      Half-Life =  1296.040 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.04E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.74
      Log Koc:  1.376 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.211E-008  L/mol-sec
  Kb Half-Life at pH 8: 1.814E+006  years  
  Kb Half-Life at pH 7: 1.814E+007  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.20 (expkow database)

 Volatilization from Water:
    Henry LC:  0.292 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.7374  hours   (44.25 min)
    Half-Life from Model Lake :      68.52  hours   (2.855 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.12  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.26  percent
    Total to Air:               98.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       56.7            2.36e+004    1000       
   Water     42.7            360          1000       
   Soil      0.527           720          1000       
   Sediment  0.0792          3.24e+003    0          
     Persistence Time: 144 hr




                    

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