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Home Page Flashcards 1,1,2,2-Tetrafluoroethane C2H2F4 structure - Flashcards

1,1,2,2-Tetrafluoroethane C2H2F4 structure – Flashcards

Flashcard maker : Rebecca Baker

Molecular Formula C2H2F4
Average mass 102.031 Da
Density 1.2±0.1 g/cm3
Boiling Point -23.3±8.0 °C at 760 mmHg
Flash Point -64.0±7.1 °C
Molar Refractivity 11.9±0.3 cm3
Polarizability 4.7±0.5 10-24cm3
Surface Tension 8.7±3.0 dyne/cm
Molar Volume 84.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      -89 °C SynQuest
      -89 °C Jean-Claude Bradley Open Melting Point Dataset 19937
      -89 °C SynQuest 25464, 1100-3-10

    • Experimental Boiling Point:

      -19.7 °C SynQuest 25464, 1100-3-10

    • Experimental Flash Point:

    • Experimental Gravity:

      20 g/mL SynQuest 1100-3-10
      1.213 g/mL SynQuest 1100-3-10
  • Miscellaneous

    • Safety:

      Irritant SynQuest 1100-3-10, 25464
      R36/37/38,R44 SynQuest 1100-3-10
      R44 SynQuest 25464
      S9,S23,S24/25,S36/37/39,S38,S45,S47 SynQuest 1100-3-10
      S9,S38 SynQuest 25464
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      284 (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: 359353; 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: 1.2±0.1 g/cm3
Boiling Point: -23.3±8.0 °C at 760 mmHg
Vapour Pressure: 3919.5±0.0 mmHg at 25°C
Enthalpy of Vaporization: 22.0±3.0 kJ/mol
Flash Point: -64.0±7.1 °C
Index of Refraction: 1.222
Molar Refractivity: 11.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.44
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 2.62
ACD/KOC (pH 5.5): 69.28
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 2.62
ACD/KOC (pH 7.4): 69.28
Polar Surface Area: 0 Å2
Polarizability: 4.7±0.5 10-24cm3
Surface Tension: 8.7±3.0 dyne/cm
Molar Volume: 84.1±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) = 0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): -59.65 (Adapted Stein & Brown method)
 Melting Pt (deg C): -168.50 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.33E+003 (Mean VP of Antoine & Grain methods)
 MP (exp database): -89 deg C
 BP (exp database): -19.9 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3294
 log Kow used: 0.94 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3706 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.53E+000 atm-m3/mole
 Group Method: 9.74E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.097E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.94 (KowWin est)
 Log Kaw used: 1.796 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): -0.856
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6990
 Biowin2 (Non-Linear Model) : 0.8263
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9737 (weeks )
 Biowin4 (Primary Survey Model) : 3.7005 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3768
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5044
 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): 4.2E+005 Pa (3.15E+003 mm Hg)
 Log Koa (Koawin est ): -0.856
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.14E-012 
 Octanol/air (Koa) model: 3.42E-014 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.58E-010 
 Mackay model : 5.71E-010 
 Octanol/air (Koa) model: 2.74E-012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0045 E-12 cm3/molecule-sec
 Half-Life = 2399.883 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.15E-010 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 106.8
 Log Koc: 2.029 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 7.814E-003 L/mol-sec
 Kb Half-Life at pH 8: 2.811 years 
 Kb Half-Life at pH 7: 28.108 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.94 (estimated)

 Volatilization from Water:
 Henry LC: 0.000974 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.638 hours
 Half-Life from Model Lake : 102.6 hours (4.274 days)

 Removal In Wastewater Treatment:
 Total removal: 30.27 percent
 Total biodegradation: 0.07 percent
 Total sludge adsorption: 1.35 percent
 Total to Air: 28.85 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 42.8 4.43e+004 1000 
 Water 41.1 360 1000 
 Soil 16 720 1000 
 Sediment 0.0815 3.24e+003 0 
 Persistence Time: 177 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): -59.65 (Adapted Stein & Brown method)
 Melting Pt (deg C): -168.50 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.33E+003 (Mean VP of Antoine & Grain methods)
 MP (exp database): -89 deg C
 BP (exp database): -19.9 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3294
 log Kow used: 0.94 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3706 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.53E+000 atm-m3/mole
 Group Method: 9.74E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.097E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.94 (KowWin est)
 Log Kaw used: 1.796 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): -0.856
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6990
 Biowin2 (Non-Linear Model) : 0.8263
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9737 (weeks )
 Biowin4 (Primary Survey Model) : 3.7005 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3768
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5044
 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): 4.2E+005 Pa (3.15E+003 mm Hg)
 Log Koa (Koawin est ): -0.856
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.14E-012 
 Octanol/air (Koa) model: 3.42E-014 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.58E-010 
 Mackay model : 5.71E-010 
 Octanol/air (Koa) model: 2.74E-012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0045 E-12 cm3/molecule-sec
 Half-Life = 2399.883 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.15E-010 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 106.8
 Log Koc: 2.029 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 7.814E-003 L/mol-sec
 Kb Half-Life at pH 8: 2.811 years 
 Kb Half-Life at pH 7: 28.108 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.94 (estimated)

 Volatilization from Water:
 Henry LC: 0.000974 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.638 hours
 Half-Life from Model Lake : 102.6 hours (4.274 days)

 Removal In Wastewater Treatment:
 Total removal: 30.27 percent
 Total biodegradation: 0.07 percent
 Total sludge adsorption: 1.35 percent
 Total to Air: 28.85 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 42.8 4.43e+004 1000 
 Water 41.1 360 1000 
 Soil 16 720 1000 
 Sediment 0.0815 3.24e+003 0 
 Persistence Time: 177 hr

Click to predict properties on the Chemicalize site

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