DICHLORODIFLUOROMETHANE CCl2F2 structure

Flashcard maker : Suzette Hendon

Molecular Formula CCl2F2
Average mass 120.913 Da
Density 1.5±0.1 g/cm3
Boiling Point -29.8±0.0 °C at 760 mmHg
Flash Point -74.0±11.9 °C
Molar Refractivity 16.7±0.3 cm3
Polarizability 6.6±0.5 10-24cm3
Surface Tension 18.3±3.0 dyne/cm
Molar Volume 78.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -158 °C SynQuest
      -158 °C Oxford University Chemical Safety Data (No longer updated) More details
      -158 °C Jean-Claude Bradley Open Melting Point Dataset 15711, 21274
      -158 °C SynQuest 51245, 1100-6-02
      -158 °C FooDB FDB000725
    • Experimental Boiling Point:

      -22 F (-30 °C)
      NIOSH PA8200000
      -29.8 °C Oxford University Chemical Safety Data (No longer updated) More details
      -29.8 °C SynQuest 51245, 1100-6-02
      42.4 °C FooDB FDB000725
    • Experimental Ionization Potent:

      11.75 Ev NIOSH PA8200000
    • Experimental Vapor Pressure:

      5.7 atm (4332 mmHg)
      NIOSH PA8200000
      84.7 mmHg SynQuest
      84.7 °C SynQuest 51245
      84.7 mmHg SynQuest 51245, 1100-6-02
    • Experimental Flash Point:

    • Experimental Freezing Point:

      -252 F (-157.7778 °C)
      NIOSH PA8200000
    • Experimental Gravity:

      1.293 g/mL SynQuest 1100-6-02
      30 g/mL SynQuest 1100-6-02
      1.34 g/mL SynQuest 1100-6-02
  • Miscellaneous
    • Appearance:

      Colorless gas with an ether-like odor at extremely high concentrations. [Note: Shipped as a liquefied compressed gas.] NIOSH PA8200000
      colourless odourless gas Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Non-flammable. May react violently with aluminium. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      R23,R24/25,S26,S36/37/39,S45,S59,S61 SynQuest 1100-6-02
      R44,R48,R59,R67 SynQuest 1100-6-02
    • First-Aid:

      Eye: Frostbite Skin: Frostbite Breathing: Respiratory support NIOSH PA8200000
    • Exposure Routes:

      inhalation, skin and/or eye contact (liquid) NIOSH PA8200000
    • Symptoms:

      Dizziness, tremor, asphyxia, unconsciousness, cardiac arrhythmias, cardiac arrest; liquid: frostbite NIOSH PA8200000
    • Target Organs:

      cardiovascular system, peripheral nervous system NIOSH PA8200000
    • Incompatibility:

      Chemically-active metals such as sodium, potassium, calcium, powdered aluminum, zinc & magnesium NIOSH PA8200000
    • Personal Protection:

      Skin: Frostbite Eyes: Frostbite Wash skin: No recommendation Remove: No recommendation Change: No recommendation Provide: Frostbite wash NIOSH PA8200000
    • Exposure Limits:

      NIOSH REL : TWA 1000 ppm (4950 mg/m 3 ) OSHA PEL : TWA 1000 ppm (4950 mg/m 3 ) NIOSH PA8200000
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      314 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: -50 0C (2 min) ^ 8 0C/min -> 200 0C (7.75 min) ^ 25 0C -> 225 0C (8 min); CAS no: 75718; Active phase: Methyl Silicone; Carrier gas: Helium; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Blunden, J.; Aneja, V.P.; Lonneman, W.A., Characterization of non-methane volatile organic compounds at swine facilities in eastern North Carolina, Atm. Environ., 39, 2005, 6707-6718.) NIST Spectra nist ri
      319.2 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 40C(4min)=>(7C/min)=>190C=>(10C/min)=>250C; CAS no: 75718; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Lee, J.-H.; Hwang, S.M.; Lee, D.W.; Heo, G.S., Determination of volatile organic compounds (VOCs) using tedlar bag/solid-phase microextraction/gas chromatography/mass spectrometry (SPME/GC/MS) in ambient and workplace air, Bull. Korean Chem. Soc., 23(3), 2002, 488-496.) NIST Spectra nist ri
      311 (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: 75718; 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., 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: 75718; 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
      299.9 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 220 C; End time: 2 min; Start time: 10 min; CAS no: 75718; Active phase: RTX-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      313 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 75718; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri
      305 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75718; Active phase: OV-1; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
      320 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 75718; Active phase: Porapack Q; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Rodin, A.A., Gas chromatographic identification of some volatile toxic fluorine containing compounds by precalculated retention indices, J. Ecol. Chem. (Rus.), 13(1), 2004, 22-28.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: -29.8±0.0 °C at 760 mmHg
Vapour Pressure: 4825.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 21.5±3.0 kJ/mol
Flash Point: -74.0±11.9 °C
Index of Refraction: 1.344
Molar Refractivity: 16.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.16
ACD/KOC (pH 5.5): 309.37
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.16
ACD/KOC (pH 7.4): 309.37
Polar Surface Area: 0 Å2
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




 

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