Ethane, bromopentafluoro- C2BrF5 structure

Flashcard maker : Mary Moore

Molecular Formula C2BrF5
Average mass 198.917 Da
Density 1.9±0.1 g/cm3
Boiling Point -15.7±8.0 °C at 760 mmHg
Flash Point -55.7±18.4 °C
Molar Refractivity 19.8±0.3 cm3
Polarizability 7.8±0.5 10-24cm3
Surface Tension 15.2±3.0 dyne/cm
Molar Volume 102.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      -21 °C SynQuest 5432, 1100-A-04
    • Experimental Flash Point:

    • Experimental Gravity:

      0 g/mL SynQuest 1100-A-04
      1.8098 g/mL SynQuest 1100-A-04
    • Experimental Refraction Index:

      1.2966 SynQuest 5432, 1100-A-04
  • Miscellaneous
    • Safety:

      Irritant/Compressed gas SynQuest 1100-A-04, 5432
      R36/37/38,R44 SynQuest 1100-A-04, 5432
      S9,S23,S24/25,S26,S36/37/39,S38,S45,S47 SynQuest 1100-A-04, 5432

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

Density: 1.9±0.1 g/cm3
Boiling Point: -15.7±8.0 °C at 760 mmHg
Vapour Pressure: 3059.8±0.0 mmHg at 25°C
Enthalpy of Vaporization: 22.6±3.0 kJ/mol
Flash Point: -55.7±18.4 °C
Index of Refraction: 1.312
Molar Refractivity: 19.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 52.38
ACD/KOC (pH 5.5): 591.86
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.38
ACD/KOC (pH 7.4): 591.86
Polar Surface Area: 0 Å2
Polarizability: 7.8±0.5 10-24cm3
Surface Tension: 15.2±3.0 dyne/cm
Molar Volume: 102.1±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) = 2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 12.36 (Adapted Stein & Brown method)
 Melting Pt (deg C): -99.86 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.44E+003 (Mean VP of Antoine & Grain methods)
 BP (exp database): -21 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 52.5
 log Kow used: 2.56 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 121.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.79E+000 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.789E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.56 (KowWin est)
 Log Kaw used: 2.057 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 0.503
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0977
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0635 (months )
 Biowin4 (Primary Survey Model) : 3.1683 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3716
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8609
 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): 4.33E+005 Pa (3.25E+003 mm Hg)
 Log Koa (Koawin est ): 0.503
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.92E-012 
 Octanol/air (Koa) model: 7.82E-013 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.5E-010 
 Mackay model : 5.54E-010 
 Octanol/air (Koa) model: 6.25E-011 

 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): 4.02E-010 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 224.7
 Log Koc: 2.352 

 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 = 1.270 (BCF = 18.6)
 log Kow used: 2.56 (estimated)

 Volatilization from Water:
 Henry LC: 2.79 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.44 hours
 Half-Life from Model Lake : 134 hours (5.582 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.91 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 1.09 percent
 Total to Air: 98.80 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 50.6 1e+005 1000 
 Water 48.4 1.44e+003 1000 
 Soil 0.455 2.88e+003 1000 
 Sediment 0.466 1.3e+004 0 
 Persistence Time: 173 hr


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