ChemSpider 2D Image | Ethyl 3-bromo-3,3-difluoropropanoate | C5H7BrF2O2

Ethyl 3-bromo-3,3-difluoropropanoate

  • Molecular FormulaC5H7BrF2O2
  • Average mass217.009 Da
  • Monoisotopic mass215.959747 Da
  • ChemSpider ID9075325

More details:

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

105836-29-1 [RN]
3-Bromo-3,3-difluoropropanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-bromo-3,3-difluoropropanoate [ACD/IUPAC Name]
Ethyl-3-brom-3,3-difluorpropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 3-bromo-3,3-difluoro-, ethyl ester [ACD/Index Name]
[105836-29-1] [RN]
96%
Ethyl3-bromo-3,3-difluoropropanoate
ETHYL-3-BROMO-3,3-DIFLUOROPROPANOATE
MFCD17480534 [MDL number]

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

CCRIS 4693 [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: 148.0±35.0 °C at 760 mmHg
    Vapour Pressure: 4.3±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 38.5±3.0 kJ/mol
    Flash Point: 43.3±25.9 °C
    Index of Refraction: 1.419
    Molar Refractivity: 35.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.08
    ACD/LogD (pH 5.5): 1.98
    ACD/BCF (pH 5.5): 18.97
    ACD/KOC (pH 5.5): 286.04
    ACD/LogD (pH 7.4): 1.98
    ACD/BCF (pH 7.4): 18.97
    ACD/KOC (pH 7.4): 286.04
    Polar Surface Area: 26 Å2
    Polarizability: 13.9±0.5 10-24cm3
    Surface Tension: 29.1±3.0 dyne/cm
    Molar Volume: 138.7±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  157.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  496.8
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  675.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.586E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -2.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5883
   Biowin2 (Non-Linear Model)     :   0.1034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6766  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6455  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7086
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0052
 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):  336 Pa (2.52 mm Hg)
  Log Koa (Koawin est  ): 4.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E-009 
       Octanol/air (Koa) model:  6.3E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.22E-007 
       Mackay model           :  7.14E-007 
       Octanol/air (Koa) model:  5.04E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6669 E-12 cm3/molecule-sec
      Half-Life =     6.417 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    77.001 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.18E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.21
      Log Koc:  1.683 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.825E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.742  years  
  Kb Half-Life at pH 7:      57.424  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.974 (BCF = 9.415)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.000141 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7.62  hours
    Half-Life from Model Lake :      206.7  hours   (8.61 days)

 Removal In Wastewater Treatment:
    Total removal:               8.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.22  percent
    Total to Air:                6.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.14            154          1000       
   Water     26.2            900          1000       
   Soil      66.6            1.8e+003     1000       
   Sediment  0.126           8.1e+003     0          
     Persistence Time: 570 hr

    Click to predict properties on the Chemicalize site


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