1,1-DIFLUOROETHYLENE C2H2F2 structure – Flashcards

Flashcard maker : Ben Powell

C2H2F2 structure
Molecular Formula C2H2F2
Average mass 64.034 Da
Density 1.0±0.1 g/cm3
Boiling Point -85.7±8.0 °C at 760 mmHg
Flash Point -90.9±6.3 °C
Molar Refractivity 11.2±0.3 cm3
Polarizability 4.4±0.5 10-24cm3
Surface Tension 8.8±3.0 dyne/cm
Molar Volume 67.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      155-160 °C Alfa Aesar
      -144 °C SynQuest
      155-160 °C Alfa Aesar 44080
      -144 °C Jean-Claude Bradley Open Melting Point Dataset 26461
      -144 °C Matrix Scientific
      -144 °C Matrix Scientific 005276
      -144 °C SynQuest 52401, 1300-3-06
    • Experimental Boiling Point:

      -122 F (-85.5556 °C)
      NIOSH KW0560000
      -83 °C Matrix Scientific
      -83 °C Matrix Scientific 005276
      -83 °C SynQuest 52401, 1300-3-06
    • Experimental Ionization Potent:

      10.29 Ev NIOSH KW0560000
    • Experimental Vapor Pressure:

      35.2 atm (26752 mmHg)
      NIOSH KW0560000
      532 mmHg SynQuest
      532 °C SynQuest 52401
      532 mmHg SynQuest 52401, 1300-3-06
    • Experimental Flash Point:

      <-66 °C SynQuest 52401, 1300-3-06
    • Experimental Freezing Point:

      -227 F (-143.8889 °C)
      NIOSH KW0560000
    • Experimental Gravity:

      24 g/mL SynQuest 1300-3-06
      0.617 g/mL SynQuest 1300-3-06
    • Experimental Solubility:

      Insoluble NIOSH KW0560000
  • Miscellaneous
    • Appearance:

      Colorless gas with a faint, ethereal odor. [Note: Shipped as a liquefied compressed gas.] NIOSH KW0560000
      colourless gas Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Flammable. Incompatible with strong oxidizingagents. Forms peroxides on exposure to oxygen. May react violentlywith hydrogen chloride. Alkyl boron and alkyl hyponitrite compoundsinitiate polym
      erization. Heat sensitive. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar 44080
      COMPRESSED GAS, FLAMMABLE Matrix Scientific 005276
      Extremely Flammable SynQuest 1300-3-06, 52401
      Extremely Flammable/Irritant SynQuest 1300-3-06
      Safety glasses, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Frostbite Skin: Frostbite Breathing: Respiratory support NIOSH KW0560000
    • Exposure Routes:

      inhalation, skin and/or eye contact (liquid) NIOSH KW0560000
    • Symptoms:

      Dizziness, headache, nausea; liquid: frostbite NIOSH KW0560000
    • Target Organs:

      central nervous system NIOSH KW0560000
    • Incompatibility:

      Oxidizers, aluminum chloride [Note: Violent reaction with hydrogen chloride when heated under pressure.] NIOSH KW0560000
    • Personal Protection:

      Skin: Frostbite Eyes: Frostbite Wash skin: No recommendation Remove: When wet (flammable) Change: No recommendation Provide: Frostbite wash NIOSH KW0560000
    • Exposure Limits:

      NIOSH REL : TWA 1 ppm C 5 ppm [use 1910.1017] OSHA PEL : none NIOSH KW0560000
  • Gas Chromatography
    • Retention Index (Kovats):

      133 (estimated with error: 34) NIST Spectra mainlib_19017, replib_186, replib_158128
    • Retention Index (Normal Alkane):

      214 (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: 75387; 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
      194 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 75387; 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
      193 (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: 75387; 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: 1.0±0.1 g/cm3
Boiling Point: -85.7±8.0 °C at 760 mmHg
Vapour Pressure: 26177.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 17.1±3.0 kJ/mol
Flash Point: -90.9±6.3 °C
Index of Refraction: 1.265
Molar Refractivity: 11.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 4.87
ACD/KOC (pH 5.5): 108.14
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 4.87
ACD/KOC (pH 7.4): 108.14
Polar Surface Area: 0 Å2
Polarizability: 4.4±0.5 10-24cm3
Surface Tension: 8.8±3.0 dyne/cm
Molar Volume: 67.3±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) = 1.24
 Log Kow (Exper. database match) = 1.24
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): -40.36 (Adapted Stein & Brown method)
 Melting Pt (deg C): -156.32 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.87E+004 (Mean VP of Antoine & Grain methods)
 MP (exp database): -144 deg C
 BP (exp database): -85.7 deg C
 VP (exp database): 3.00E+04 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.195e+004
 log Kow used: 1.24 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.26e+004 mg/L (25 deg C)
 Exper. Ref: HAM,GE (1981)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 12599 mg/L
 Wat Sol (Exper. database match) = 12600.00
 Exper. Ref: HAM,GE (1981)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.26E-001 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 3.56E-01 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.358E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.24 (exp database)
 Log Kaw used: 1.163 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 0.077
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7171
 Biowin2 (Non-Linear Model) : 0.8908
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0577 (weeks )
 Biowin4 (Primary Survey Model) : 3.7554 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5688
 Biowin6 (MITI Non-Linear Model): 0.0007
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6890
 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): 4E+006 Pa (3E+004 mm Hg)
 Log Koa (Koawin est ): 0.077
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.5E-013 
 Octanol/air (Koa) model: 2.93E-013 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.71E-011 
 Mackay model : 6E-011 
 Octanol/air (Koa) model: 2.34E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.2667 E-12 cm3/molecule-sec
 Half-Life = 4.719 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 56.624 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.028000 E-17 cm3/molecule-sec
 Half-Life = 40.929 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 4.35E-011 (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]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.255 (BCF = 1.798)
 log Kow used: 1.24 (expkow database)

 Volatilization from Water:
 Henry LC: 0.356 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 0.8179 hours (49.07 min)
 Half-Life from Model Lake : 76.02 hours (3.167 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.28 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.30 percent
 Total to Air: 98.96 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 44.9 113 1000 
 Water 54.3 360 1000 
 Soil 0.688 720 1000 
 Sediment 0.116 3.24e+003 0 
 Persistence Time: 113 hr


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