ChemSpider 2D Image | Dichlorofluoromethane | CHCl2F

Dichlorofluoromethane

  • Molecular FormulaCHCl2F
  • Average mass102.923 Da
  • Monoisotopic mass101.943932 Da
  • ChemSpider ID6130

More details:






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

75-43-4 [RN]
Dichlor(fluor)methan [German] [ACD/IUPAC Name]
Dichloro(fluoro)methane [ACD/IUPAC Name]
Dichloro(fluoro)méthane [French] [ACD/IUPAC Name]
Dichlorofluoromethane [Wiki]
Fluorocarbon-21
Methane, dichlorofluoro- [ACD/Index Name]
200-869-8 [EINECS]
4-01-00-00039 [Beilstein]
Algofrene type 5
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF 22 [DBID]
CFC 21 [DBID]
FC 21 [DBID]
R 21 [DBID]
295213_ALDRICH [DBID]
BRN 1731041 [DBID]
CFC-21 [DBID]
F 21 [DBID]
FC-21 [DBID]
Freon 21 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      462 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 75434; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
      491 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 75434; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.75 um; Data type: Normal alkane RI; Authors: Health Safety Executive, MDHS 96 Volatile organic compounds in air - Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography, in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24.) NIST Spectra nist ri
      420 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 50 C; End T: 220 C; End time: 0 min; Start time: 0 min; CAS no: 75434; Active phase: Porapack Q; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Konukhova, S.V., Gas Chromatographic Identification of Ecologically Safe Freones, Vestn. of St. Petersburg Univ. (Rus.), , 1992, 66-70, In original 66-70.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 8.9±0.0 °C at 760 mmHg
Vapour Pressure: 1336.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 24.6±3.0 kJ/mol
Flash Point: -53.9±11.9 °C
Index of Refraction: 1.366
Molar Refractivity: 16.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 8.11
ACD/KOC (pH 5.5): 155.77
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.11
ACD/KOC (pH 7.4): 155.77
Polar Surface Area: 0 Å2
Polarizability: 6.5±0.5 10-24cm3
Surface Tension: 20.0±3.0 dyne/cm
Molar Volume: 73.6±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) =  1.21
    Log Kow (Exper. database match) =  1.55
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  39.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -108.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -135 deg C
    BP  (exp database):  8.9 deg C
    VP  (exp database):  1.36E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5439
       log Kow used: 1.55 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.88e+004 mg/L (25 deg C)
        Exper. Ref:  HORVATH,AL (1982)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10019 mg/L
    Wat Sol (Exper. database match) =  18800.00
       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 :   1.82E-002  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.08E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.892E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (exp database)
  Log Kaw used:  -0.355  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4758
   Biowin2 (Non-Linear Model)     :   0.1035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6254  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4980  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3748
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6409
 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):  1.81E+005 Pa (1.36E+003 mm Hg)
  Log Koa (Koawin est  ): 1.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-011 
       Octanol/air (Koa) model:  1.97E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.98E-010 
       Mackay model           :  1.32E-009 
       Octanol/air (Koa) model:  1.58E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0263 E-12 cm3/molecule-sec
      Half-Life =   406.185 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.61E-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 :  1.803E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.218  years  
  Kb Half-Life at pH 7:      12.183  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.493 (BCF = 3.115)
       log Kow used: 1.55 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0108 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       1.09  hours
    Half-Life from Model Lake :      96.96  hours   (4.04 days)

 Removal In Wastewater Treatment:
    Total removal:              80.93  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.63  percent
    Total to Air:               80.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       49.8            8.47e+003    1000       
   Water     46.8            900          1000       
   Soil      3.25            1.8e+003     1000       
   Sediment  0.122           8.1e+003     0          
     Persistence Time: 170 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.21
    Log Kow (Exper. database match) =  1.55
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  39.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -108.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -135 deg C
    BP  (exp database):  8.9 deg C
    VP  (exp database):  1.36E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5439
       log Kow used: 1.55 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.88e+004 mg/L (25 deg C)
        Exper. Ref:  HORVATH,AL (1982)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10019 mg/L
    Wat Sol (Exper. database match) =  18800.00
       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 :   1.82E-002  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.08E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.892E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (exp database)
  Log Kaw used:  -0.355  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4758
   Biowin2 (Non-Linear Model)     :   0.1035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6254  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4980  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3748
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6409
 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):  1.81E+005 Pa (1.36E+003 mm Hg)
  Log Koa (Koawin est  ): 1.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-011 
       Octanol/air (Koa) model:  1.97E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.98E-010 
       Mackay model           :  1.32E-009 
       Octanol/air (Koa) model:  1.58E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0263 E-12 cm3/molecule-sec
      Half-Life =   406.185 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.61E-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 :  1.803E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.218  years  
  Kb Half-Life at pH 7:      12.183  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.493 (BCF = 3.115)
       log Kow used: 1.55 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0108 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       1.09  hours
    Half-Life from Model Lake :      96.96  hours   (4.04 days)

 Removal In Wastewater Treatment:
    Total removal:              80.93  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.63  percent
    Total to Air:               80.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       49.8            8.47e+003    1000       
   Water     46.8            900          1000       
   Soil      3.25            1.8e+003     1000       
   Sediment  0.122           8.1e+003     0          
     Persistence Time: 170 hr




                    

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