ChemSpider 2D Image | 1-Bromo-1-fluoroethane | C2H4BrF

1-Bromo-1-fluoroethane

  • Molecular FormulaC2H4BrF
  • Average mass126.956 Da
  • Monoisotopic mass125.948036 Da
  • ChemSpider ID11570048

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Brom-1-fluorethan [German] [ACD/IUPAC Name]
1-Bromo-1-fluoroethane [ACD/IUPAC Name]
1-Bromo-1-fluoroéthane [French] [ACD/IUPAC Name]
2311-13-9 [RN]
Ethane, 1-bromo-1-fluoro- [ACD/Index Name]
128035-10-9 [RN]
Bromofluoroethane
MFCD00236362 [MDL number]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 38.2±8.0 °C at 760 mmHg
Vapour Pressure: 471.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 27.1±3.0 kJ/mol
Flash Point: -22.4±13.3 °C
Index of Refraction: 1.392
Molar Refractivity: 19.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.28
ACD/KOC (pH 5.5): 144.17
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.28
ACD/KOC (pH 7.4): 144.17
Polar Surface Area: 0 Å2
Polarizability: 7.6±0.5 10-24cm3
Surface Tension: 20.2±3.0 dyne/cm
Molar Volume: 80.6±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  39.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -103.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  457  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4625
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5973.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.651E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -0.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6409
   Biowin2 (Non-Linear Model)     :   0.0378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9476  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6999  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3983
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9497
 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):  6.08E+004 Pa (456 mm Hg)
  Log Koa (Koawin est  ): 1.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.93E-011 
       Octanol/air (Koa) model:  9.08E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.78E-009 
       Mackay model           :  3.95E-009 
       Octanol/air (Koa) model:  7.26E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0783 E-12 cm3/molecule-sec
      Half-Life =   136.671 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.86E-009 (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]:
  Total Kb for pH > 8 at 25 deg C :  9.533E-006  L/mol-sec
  Kb Half-Life at pH 8:    2303.945  years  
  Kb Half-Life at pH 7: 2.304E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.481 (BCF = 3.03)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  0.0224 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.179  hours
    Half-Life from Model Lake :      107.3  hours   (4.473 days)

 Removal In Wastewater Treatment:
    Total removal:              89.72  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.49  percent
    Total to Air:               89.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       55.1            3.28e+003    1000       
   Water     42.8            360          1000       
   Soil      2.04            720          1000       
   Sediment  0.103           3.24e+003    0          
     Persistence Time: 145 hr

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