Dichlorofluoromethane CHCl2F structure

Flashcard maker : Candace Young

Molecular Formula CHCl2F
Average mass 102.923 Da
Density 1.4┬▒0.1 g/cm3
Boiling Point 8.9┬▒0.0 °C at 760 mmHg
Flash Point -53.9┬▒11.9 °C
Molar Refractivity 16.5┬▒0.3 cm3
Polarizability 6.5┬▒0.5 10-24cm3
Surface Tension 20.0┬▒3.0 dyne/cm
Molar Volume 73.6┬▒3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -135 ┬░C SynQuest
      -135 ┬░C Jean-Claude Bradley Open Melting Point Dataset 21290
      -135 ┬░C SynQuest 51734, 1100-7-02
    • Experimental Boiling Point:

      48 F (8.8889 ┬░C)
      NIOSH PA8400000
      8.9 ┬░C SynQuest 51734, 1100-7-02
    • Experimental Ionization Potent:

      12.39 Ev NIOSH PA8400000
    • Experimental Vapor Pressure:

      8.22 mmHg SynQuest
      8.22 ┬░C SynQuest 51734
      8.22 mmHg SynQuest 51734, 1100-7-02
    • Experimental Flash Point:

    • Experimental Freezing Point:

      -211 F (-135 ┬░C)
      NIOSH PA8400000
    • Experimental Gravity:

      30 g/mL SynQuest 1100-7-02
      1.354 g/mL SynQuest 1100-7-02
  • Miscellaneous
    • Appearance:

      Colorless gas with a slight, ether-like odor. [Note: A liquid below 48F. Shipped as a liquefied compressed gas.] NIOSH PA8400000
    • Safety:

      Dangerous for the ozone layer. SynQuest 1100-7-02, 51734
      R44,R59 SynQuest 1100-7-02, 51734
      S9,S23,S24/25,S26,S33,S36/37/39,S38,S45,S47 SynQuest 1100-7-02, 51734
    • First-Aid:

      Eye: Frostbite Skin: Frostbite Breathing: Respiratory support NIOSH PA8400000
    • Exposure Routes:

      inhalation, skin and/or eye contact (liquid) NIOSH PA8400000
    • Symptoms:

      Asphyxia, cardiac arrhythmias, cardiac arrest; liquid: frostbite NIOSH PA8400000
    • Target Organs:

      respiratory system, cardiovascular system NIOSH PA8400000
    • Incompatibility:

      Chemically-active metals such as sodium, potassium, calcium, powdered aluminum, zinc & magnesium; acid; acid fumes NIOSH PA8400000
    • Personal Protection:

      Skin: Frostbite Eyes: Frostbite Wash skin: No recommendation Remove: No recommendation Change: No recommendation Provide: Frostbite wash NIOSH PA8400000
    • Exposure Limits:

      NIOSH REL : TWA 10 ppm (40 mg/m 3 ) OSHA PEL ?: TWA 1000 ppm (4200 mg/m 3 ) NIOSH PA8400000
  • 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 AgencyÔÇÖs 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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