ChemSpider 2D Image | Chloro[(~37~Cl)chloro]difluoromethane | CCl37ClF2

Chloro[(37Cl)chloro]difluoromethane

  • Molecular FormulaCCl37ClF2
  • Average mass122.426 Da
  • Monoisotopic mass121.931564 Da
  • ChemSpider ID9128703
  • Non-standard isotope - Non-standard isotope


More details:






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

Chlor[(37Cl)chlor]difluormethan [German] [ACD/IUPAC Name]
Chloro[(37Cl)chloro]difluoromethane [ACD/IUPAC Name]
Chloro[(37Cl)chloro]difluorométhane [French] [ACD/IUPAC Name]
Methane, chlorochloro-37Cldifluoro- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.344
Molar Refractivity: 16.7±0.3 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
Polarizability: 6.6±0.5 10-24cm3
Surface Tension: 18.3±3.0 dyne/cm
Molar Volume: 78.8±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) =  1.82
    Log Kow (Exper. database match) =  2.16
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  2.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -110.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -158 deg C
    BP  (exp database):  -29.8 deg C
    VP  (exp database):  4.85E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  258
       log Kow used: 2.16 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  280 mg/L (25 deg C)
        Exper. Ref:  SMART,BE (1980)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2452.8 mg/L
    Wat Sol (Exper. database match) =  280.00
       Exper. Ref:  SMART,BE (1980)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-001  atm-m3/mole
   Group Method:   3.62E-001  atm-m3/mole
   Exper Database: 3.43E-01  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.686E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (exp database)
  Log Kaw used:  1.147  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2833
   Biowin2 (Non-Linear Model)     :   0.0157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3735  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3186  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4570
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4725
 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):  6.47E+005 Pa (4.85E+003 mm Hg)
  Log Koa (Koawin est  ): 1.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.64E-012 
       Octanol/air (Koa) model:  2.53E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.68E-010 
       Mackay model           :  3.71E-010 
       Octanol/air (Koa) model:  2.02E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.69E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.64
      Log Koc:  1.687 

 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 = 0.963 (BCF = 9.188)
       log Kow used: 2.16 (expkow database)

 Volatilization from Water:
    Henry LC:  0.343 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.124  hours
    Half-Life from Model Lake :      104.5  hours   (4.353 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.25  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.60  percent
    Total to Air:               98.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       52              1e+005       1000       
   Water     47.2            900          1000       
   Soil      0.654           1.8e+003     1000       
   Sediment  0.223           8.1e+003     0          
     Persistence Time: 166 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.82
    Log Kow (Exper. database match) =  2.16
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  2.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -110.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -158 deg C
    BP  (exp database):  -29.8 deg C
    VP  (exp database):  4.85E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  258
       log Kow used: 2.16 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  280 mg/L (25 deg C)
        Exper. Ref:  SMART,BE (1980)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2452.8 mg/L
    Wat Sol (Exper. database match) =  280.00
       Exper. Ref:  SMART,BE (1980)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-001  atm-m3/mole
   Group Method:   3.62E-001  atm-m3/mole
   Exper Database: 3.43E-01  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.686E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (exp database)
  Log Kaw used:  1.147  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2833
   Biowin2 (Non-Linear Model)     :   0.0157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3735  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3186  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4570
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4725
 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):  6.47E+005 Pa (4.85E+003 mm Hg)
  Log Koa (Koawin est  ): 1.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.64E-012 
       Octanol/air (Koa) model:  2.53E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.68E-010 
       Mackay model           :  3.71E-010 
       Octanol/air (Koa) model:  2.02E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.69E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.64
      Log Koc:  1.687 

 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 = 0.963 (BCF = 9.188)
       log Kow used: 2.16 (expkow database)

 Volatilization from Water:
    Henry LC:  0.343 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.124  hours
    Half-Life from Model Lake :      104.5  hours   (4.353 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.25  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.60  percent
    Total to Air:               98.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       52              1e+005       1000       
   Water     47.2            900          1000       
   Soil      0.654           1.8e+003     1000       
   Sediment  0.223           8.1e+003     0          
     Persistence Time: 166 hr




                    

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