Trifluoroethene C2HF3 structure

Flashcard maker : Mary Browning

Molecular Formula C2HF3
Average mass 82.024 Da
Density 1.1┬▒0.1 g/cm3
Boiling Point -51.0┬▒0.0 °C at 760 mmHg
Flash Point -100.8┬▒6.4 °C
Molar Refractivity 11.7┬▒0.3 cm3
Polarizability 4.6┬▒0.5 10-24cm3
Surface Tension 9.0┬▒3.0 dyne/cm
Molar Volume 71.3┬▒3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -78 ┬░C SynQuest
      -78 ┬░C Jean-Claude Bradley Open Melting Point Dataset 19938
      -78 ┬░C SynQuest 26798, 1300-3-05
    • Experimental Boiling Point:

      -51 ┬░C SynQuest 26798, 1300-3-05
    • Experimental Vapor Pressure:

      325 mmHg SynQuest
      325 ┬░C SynQuest 26798
      325 mmHg SynQuest 26798, 1300-3-05
    • Experimental Gravity:

      27 g/mL SynQuest 1300-3-05
      1.265 g/mL SynQuest 1300-3-05
  • Miscellaneous
    • Safety:

      Flammable SynQuest 1300-3-05, 26798
      R11,R18 SynQuest 1300-3-05, 26798
      S9,S15,S16,S33 SynQuest 1300-3-05, 26798
  • Gas Chromatography
    • Retention Index (Kovats):

      124 (estimated with error: 34) NIST Spectra mainlib_473, replib_19305
    • Retention Index (Normal Alkane):

      254 (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: 359115; 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: -51.0┬▒0.0 °C at 760 mmHg
Vapour Pressure: 9375.6┬▒0.1 mmHg at 25°C
Enthalpy of Vaporization: 19.8┬▒3.0 kJ/mol
Flash Point: -100.8┬▒6.4 °C
Index of Refraction: 1.261
Molar Refractivity: 11.7┬▒0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 5.64
ACD/KOC (pH 5.5): 119.99
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.64
ACD/KOC (pH 7.4): 119.99
Polar Surface Area: 0 Å2
Polarizability: 4.6┬▒0.5 10-24cm3
Surface Tension: 9.0┬▒3.0 dyne/cm
Molar Volume: 71.3┬▒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) = 1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): -26.61 (Adapted Stein & Brown method)
 Melting Pt (deg C): -153.67 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.5E+003 (Mean VP of Antoine & Grain methods)
 BP (exp database): -51 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.326e+004
 log Kow used: 1.16 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 18460 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.33E-001 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.186E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.16 (KowWin est)
 Log Kaw used: 1.248 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): -0.088
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7085
 Biowin2 (Non-Linear Model) : 0.8634
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0179 (weeks )
 Biowin4 (Primary Survey Model) : 3.7294 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5264
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7626
 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): 7.36E+005 Pa (5.52E+003 mm Hg)
 Log Koa (Koawin est ): -0.088
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.08E-012 
 Octanol/air (Koa) model: 2E-013 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.47E-010 
 Mackay model : 3.26E-010 
 Octanol/air (Koa) model: 1.6E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.8048 E-12 cm3/molecule-sec
 Half-Life = 13.291 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.011200 E-17 cm3/molecule-sec
 Half-Life = 102.321 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 2.37E-010 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 67.7
 Log Koc: 1.831 

 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 = 0.193 (BCF = 1.559)
 log Kow used: 1.16 (estimated)

 Volatilization from Water:
 Henry LC: 0.433 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.9254 hours (55.53 min)
 Half-Life from Model Lake : 86.04 hours (3.585 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.41 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.29 percent
 Total to Air: 99.10 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 51.2 274 1000 
 Water 48.1 360 1000 
 Soil 0.59 720 1000 
 Sediment 0.1 3.24e+003 0 
 Persistence Time: 128 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): -26.61 (Adapted Stein & Brown method)
 Melting Pt (deg C): -153.67 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.5E+003 (Mean VP of Antoine & Grain methods)
 BP (exp database): -51 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.326e+004
 log Kow used: 1.16 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 18460 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.33E-001 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.186E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.16 (KowWin est)
 Log Kaw used: 1.248 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): -0.088
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7085
 Biowin2 (Non-Linear Model) : 0.8634
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0179 (weeks )
 Biowin4 (Primary Survey Model) : 3.7294 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5264
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7626
 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): 7.36E+005 Pa (5.52E+003 mm Hg)
 Log Koa (Koawin est ): -0.088
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.08E-012 
 Octanol/air (Koa) model: 2E-013 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.47E-010 
 Mackay model : 3.26E-010 
 Octanol/air (Koa) model: 1.6E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.8048 E-12 cm3/molecule-sec
 Half-Life = 13.291 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.011200 E-17 cm3/molecule-sec
 Half-Life = 102.321 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 2.37E-010 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 67.7
 Log Koc: 1.831 

 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 = 0.193 (BCF = 1.559)
 log Kow used: 1.16 (estimated)

 Volatilization from Water:
 Henry LC: 0.433 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.9254 hours (55.53 min)
 Half-Life from Model Lake : 86.04 hours (3.585 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.41 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.29 percent
 Total to Air: 99.10 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 51.2 274 1000 
 Water 48.1 360 1000 
 Soil 0.59 720 1000 
 Sediment 0.1 3.24e+003 0 
 Persistence Time: 128 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): -26.61 (Adapted Stein & Brown method)
 Melting Pt (deg C): -153.67 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.5E+003 (Mean VP of Antoine & Grain methods)
 BP (exp database): -51 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.326e+004
 log Kow used: 1.16 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 18460 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.33E-001 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.186E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.16 (KowWin est)
 Log Kaw used: 1.248 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): -0.088
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7085
 Biowin2 (Non-Linear Model) : 0.8634
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0179 (weeks )
 Biowin4 (Primary Survey Model) : 3.7294 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5264
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7626
 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): 7.36E+005 Pa (5.52E+003 mm Hg)
 Log Koa (Koawin est ): -0.088
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.08E-012 
 Octanol/air (Koa) model: 2E-013 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.47E-010 
 Mackay model : 3.26E-010 
 Octanol/air (Koa) model: 1.6E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.8048 E-12 cm3/molecule-sec
 Half-Life = 13.291 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.011200 E-17 cm3/molecule-sec
 Half-Life = 102.321 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 2.37E-010 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 67.7
 Log Koc: 1.831 

 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 = 0.193 (BCF = 1.559)
 log Kow used: 1.16 (estimated)

 Volatilization from Water:
 Henry LC: 0.433 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.9254 hours (55.53 min)
 Half-Life from Model Lake : 86.04 hours (3.585 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.41 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.29 percent
 Total to Air: 99.10 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 51.2 274 1000 
 Water 48.1 360 1000 
 Soil 0.59 720 1000 
 Sediment 0.1 3.24e+003 0 
 Persistence Time: 128 hr




 

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