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

1-Bromo-2-fluoroethane

  • Molecular FormulaC2H4BrF
  • Average mass126.956 Da
  • Monoisotopic mass125.948036 Da
  • ChemSpider ID12442

More details:

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

1-Brom-2-fluorethan [German] [ACD/IUPAC Name]
1-Bromo-2-fluoroethane [ACD/IUPAC Name]
1-Bromo-2-fluoroéthane [French] [ACD/IUPAC Name]
1-Fluoro-2-bromoethane
212-100-3 [EINECS]
762-49-2 [RN]
Ethane, 1-bromo-2-fluoro- [ACD/Index Name]
"ETHANE, 1-BROMO-2-FLUORO-"
1-bromo-2-fluoroacetylene [ACD/IUPAC Name]
1-bromo-2-fluoro-acetylene
More...

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

9B15FC1III [DBID]
CCRIS 4693 [DBID]
HSDB 6788 [DBID]
NSC172603 [DBID]
UNII:9B15FC1III [DBID]
UNII-9B15FC1III [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 69.3±8.0 °C at 760 mmHg
Vapour Pressure: 146.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.8±3.0 kJ/mol
Flash Point: -1.1±0.0 °C
Index of Refraction: 1.395
Molar Refractivity: 19.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.21
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.74
ACD/KOC (pH 5.5): 136.31
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.74
ACD/KOC (pH 7.4): 136.31
Polar Surface Area: 0 Å2
Polarizability: 7.6±0.5 10-24cm3
Surface Tension: 21.9±3.0 dyne/cm
Molar Volume: 80.2±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  54.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -91.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  135  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  71.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4003
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3564.6 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]:  5.634E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -0.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.648
      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)    :   0.5474
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2471
 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):  1.76E+004 Pa (132 mm Hg)
  Log Koa (Koawin est  ): 1.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-010 
       Octanol/air (Koa) model:  1.09E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.16E-009 
       Mackay model           :  1.36E-008 
       Octanol/air (Koa) model:  8.73E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1999 E-12 cm3/molecule-sec
      Half-Life =    53.503 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.9E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.79
      Log Koc:  1.641 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.394E-002  L/mol-sec
  Kb Half-Life at pH 8:     182.554  days   
  Kb Half-Life at pH 7:       4.998  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.538 (BCF = 3.451)
       log Kow used: 1.61 (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:     0.51  percent
    Total to Air:               89.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       54.2            1.28e+003    1000       
   Water     43.4            360          1000       
   Soil      2.24            720          1000       
   Sediment  0.11            3.24e+003    0          
     Persistence Time: 143 hr

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