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Home Page Flashcards fluorochloroethylene C2H2ClF structure - Flashcards

fluorochloroethylene C2H2ClF structure – Flashcards

Flashcard maker : Marie Florence

Molecular Formula C2H2ClF
Average mass 80.489 Da
Density 1.1±0.1 g/cm3
Boiling Point -21.7±10.0 °C at 760 mmHg
Flash Point -99.9±5.9 °C
Molar Refractivity 15.9±0.3 cm3
Polarizability 6.3±0.5 10-24cm3
Surface Tension 15.3±3.0 dyne/cm
Molar Volume 73.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      -169 °C SynQuest
      -169 °C Oxford University Chemical Safety Data (No longer updated) More details
      -169 °C Jean-Claude Bradley Open Melting Point Dataset 15002
      -169 °C Matrix Scientific
      -169 °C Matrix Scientific 001914
      -169 °C SynQuest 6316, 1300-7-03

    • Experimental Boiling Point:

      -24 °C Oxford University Chemical Safety Data (No longer updated) More details
      -24 °C Matrix Scientific
      -24 °C Matrix Scientific 001914
      -24 °C SynQuest 6316, 1300-7-03

    • Experimental Vapor Pressure:

      67 mmHg SynQuest
      67 °C SynQuest 6316
      67 mmHg SynQuest 6316, 1300-7-03

    • Experimental Gravity:

      1.098 g/mL SynQuest 1300-7-03
  • Miscellaneous

    • Appearance:

      colourless gas Oxford University Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable. Highly flammable. Readily forms explosive mixtures with air. Oxford University Chemical Safety Data (No longer updated) More details

    • Safety:

      COMPRESSED GAS, FLAMMABLE Matrix Scientific 001914
      Flammable/Irritant SynQuest 1300-7-03, 6316
      R18,R36/37/38 SynQuest 1300-7-03, 6316
      S3/7,S16,S23,S24/25,S26,S33,S36/37/39,S38,S45 SynQuest 1300-7-03, 6316
      Safety glasses, good ventilation. Remove sources of ignitionfrom the working area. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography

    • Retention Index (Kovats):

      336 (estimated with error: 89) NIST Spectra mainlib_35029, replib_429

    • Retention Index (Normal Alkane):

      375 (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: 2317911; 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

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

Density: 1.1±0.1 g/cm3
Boiling Point: -21.7±10.0 °C at 760 mmHg
Vapour Pressure: 3715.4±0.0 mmHg at 25°C
Enthalpy of Vaporization: 22.1±3.0 kJ/mol
Flash Point: -99.9±5.9 °C
Index of Refraction: 1.353
Molar Refractivity: 15.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.64
ACD/KOC (pH 5.5): 201.62
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.64
ACD/KOC (pH 7.4): 201.62
Polar Surface Area: 0 Å2
Polarizability: 6.3±0.5 10-24cm3
Surface Tension: 15.3±3.0 dyne/cm
Molar Volume: 73.3±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) = 1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): -0.84 (Adapted Stein & Brown method)
 Melting Pt (deg C): -130.11 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.83E+003 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4819
 log Kow used: 1.68 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4665.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.50E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.670E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.68 (KowWin est)
 Log Kaw used: 0.541 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.139
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5978
 Biowin2 (Non-Linear Model) : 0.5032
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8481 (weeks )
 Biowin4 (Primary Survey Model) : 3.6310 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5035
 Biowin6 (MITI Non-Linear Model): 0.0125
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6744
 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): 2.41E+005 Pa (1.81E+003 mm Hg)
 Log Koa (Koawin est ): 1.139
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.24E-011 
 Octanol/air (Koa) model: 3.38E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.49E-010 
 Mackay model : 9.94E-010 
 Octanol/air (Koa) model: 2.7E-010 

 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 = 0.010010 E-17 cm3/molecule-sec
 Half-Life = 114.485 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 7.22E-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]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.592 (BCF = 3.908)
 log Kow used: 1.68 (estimated)

 Volatilization from Water:
 Henry LC: 0.085 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.9217 hours (55.30 min)
 Half-Life from Model Lake : 85.28 hours (3.553 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 97.05 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.41 percent
 Total to Air: 96.63 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 44.2 109 1000 
 Water 54.4 360 1000 
 Soil 1.24 720 1000 
 Sediment 0.144 3.24e+003 0 
 Persistence Time: 113 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): -0.84 (Adapted Stein & Brown method)
 Melting Pt (deg C): -130.11 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.83E+003 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4819
 log Kow used: 1.68 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4665.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.50E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.670E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.68 (KowWin est)
 Log Kaw used: 0.541 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.139
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5978
 Biowin2 (Non-Linear Model) : 0.5032
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8481 (weeks )
 Biowin4 (Primary Survey Model) : 3.6310 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5035
 Biowin6 (MITI Non-Linear Model): 0.0125
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6744
 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): 2.41E+005 Pa (1.81E+003 mm Hg)
 Log Koa (Koawin est ): 1.139
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.24E-011 
 Octanol/air (Koa) model: 3.38E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.49E-010 
 Mackay model : 9.94E-010 
 Octanol/air (Koa) model: 2.7E-010 

 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 = 0.010010 E-17 cm3/molecule-sec
 Half-Life = 114.485 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 7.22E-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]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.592 (BCF = 3.908)
 log Kow used: 1.68 (estimated)

 Volatilization from Water:
 Henry LC: 0.085 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.9217 hours (55.30 min)
 Half-Life from Model Lake : 85.28 hours (3.553 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 97.05 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.41 percent
 Total to Air: 96.63 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 44.2 109 1000 
 Water 54.4 360 1000 
 Soil 1.24 720 1000 
 Sediment 0.144 3.24e+003 0 
 Persistence Time: 113 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): -0.84 (Adapted Stein & Brown method)
 Melting Pt (deg C): -130.11 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.83E+003 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4819
 log Kow used: 1.68 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4665.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.50E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.670E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.68 (KowWin est)
 Log Kaw used: 0.541 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.139
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5978
 Biowin2 (Non-Linear Model) : 0.5032
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8481 (weeks )
 Biowin4 (Primary Survey Model) : 3.6310 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5035
 Biowin6 (MITI Non-Linear Model): 0.0125
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6744
 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): 2.41E+005 Pa (1.81E+003 mm Hg)
 Log Koa (Koawin est ): 1.139
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.24E-011 
 Octanol/air (Koa) model: 3.38E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.49E-010 
 Mackay model : 9.94E-010 
 Octanol/air (Koa) model: 2.7E-010 

 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 = 0.010010 E-17 cm3/molecule-sec
 Half-Life = 114.485 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 7.22E-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]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.592 (BCF = 3.908)
 log Kow used: 1.68 (estimated)

 Volatilization from Water:
 Henry LC: 0.085 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.9217 hours (55.30 min)
 Half-Life from Model Lake : 85.28 hours (3.553 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 97.05 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.41 percent
 Total to Air: 96.63 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 44.2 109 1000 
 Water 54.4 360 1000 
 Soil 1.24 720 1000 
 Sediment 0.144 3.24e+003 0 
 Persistence Time: 113 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): -0.84 (Adapted Stein & Brown method)
 Melting Pt (deg C): -130.11 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.83E+003 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4819
 log Kow used: 1.68 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4665.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.50E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.670E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.68 (KowWin est)
 Log Kaw used: 0.541 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.139
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5978
 Biowin2 (Non-Linear Model) : 0.5032
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8481 (weeks )
 Biowin4 (Primary Survey Model) : 3.6310 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5035
 Biowin6 (MITI Non-Linear Model): 0.0125
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6744
 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): 2.41E+005 Pa (1.81E+003 mm Hg)
 Log Koa (Koawin est ): 1.139
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.24E-011 
 Octanol/air (Koa) model: 3.38E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.49E-010 
 Mackay model : 9.94E-010 
 Octanol/air (Koa) model: 2.7E-010 

 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 = 0.010010 E-17 cm3/molecule-sec
 Half-Life = 114.485 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 7.22E-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]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.592 (BCF = 3.908)
 log Kow used: 1.68 (estimated)

 Volatilization from Water:
 Henry LC: 0.085 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.9217 hours (55.30 min)
 Half-Life from Model Lake : 85.28 hours (3.553 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 97.05 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.41 percent
 Total to Air: 96.63 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 44.2 109 1000 
 Water 54.4 360 1000 
 Soil 1.24 720 1000 
 Sediment 0.144 3.24e+003 0 
 Persistence Time: 113 hr

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