ChemSpider 2D Image | 2-Bromo-2,2-difluoroethanol | C2H3BrF2O

2-Bromo-2,2-difluoroethanol

  • Molecular FormulaC2H3BrF2O
  • Average mass160.945 Da
  • Monoisotopic mass159.933533 Da
  • ChemSpider ID13549292

More details:

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

2-Brom-2,2-difluorethanol [German] [ACD/IUPAC Name]
2-Bromo-2,2-difluoroethanol [ACD/IUPAC Name]
2-Bromo-2,2-difluoroéthanol [French] [ACD/IUPAC Name]
Ethanol, 2-bromo-2,2-difluoro- [ACD/Index Name]
2-bromo-2,2-difluoroethan-1-ol
420-94-0 [RN]
95%
atoms 6 bonds 5
MFCD28539711

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

    Density: 1.9±0.0 g/cm3
    Boiling Point: 123.4±0.0 °C at 760 mmHg
    Vapour Pressure: 6.3±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 42.1±0.0 kJ/mol
    Flash Point: 28.4±0.0 °C
    Index of Refraction: 1.416
    Molar Refractivity: 20.9±0.0 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.00
    ACD/LogD (pH 5.5): 1.00
    ACD/BCF (pH 5.5): 3.38
    ACD/KOC (pH 5.5): 83.25
    ACD/LogD (pH 7.4): 1.00
    ACD/BCF (pH 7.4): 3.38
    ACD/KOC (pH 7.4): 83.25
    Polar Surface Area: 20 Å2
    Polarizability: 8.3±0.0 10-24cm3
    Surface Tension: 30.0±0.0 dyne/cm
    Molar Volume: 83.2±0.0 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) =  0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  124.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -38.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.789e+004
       log Kow used: 0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38340 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.049E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (KowWin est)
  Log Kaw used:  -4.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5996
   Biowin2 (Non-Linear Model)     :   0.0131
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8203  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6269  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6430
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0197
 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):  684 Pa (5.13 mm Hg)
  Log Koa (Koawin est  ): 4.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39E-009 
       Octanol/air (Koa) model:  1.76E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.58E-007 
       Mackay model           :  3.51E-007 
       Octanol/air (Koa) model:  1.41E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1988 E-12 cm3/molecule-sec
      Half-Life =    53.791 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.55E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.923
      Log Koc:  0.466 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        457  hours   (19.04 days)
    Half-Life from Model Lake :       5092  hours   (212.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.19            1.29e+003    1000       
   Water     42              360          1000       
   Soil      50.7            720          1000       
   Sediment  0.0804          3.24e+003    0          
     Persistence Time: 404 hr

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