ChemSpider 2D Image | Ethyl 3-bromo-4-oxobutanoate | C6H9BrO3

Ethyl 3-bromo-4-oxobutanoate

  • Molecular FormulaC6H9BrO3
  • Average mass209.038 Da
  • Monoisotopic mass207.973495 Da
  • ChemSpider ID15106874

More details:

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

3-Bromo-4-oxobutanoate d'éthyle [French] [ACD/IUPAC Name]
Butanoic acid, 3-bromo-4-oxo-, ethyl ester [ACD/Index Name]
Ethyl 3-bromo-4-oxobutanoate [ACD/IUPAC Name]
Ethyl-3-brom-4-oxobutanoat [German] [ACD/IUPAC Name]
3-bromo-4-oxobutyric acid ethyl ester
56580-46-2 [RN]
ethyl 3-bromo-3-formylpropionate
ethyl 3-bromo-4-oxobutanate
ethyl 3-bromo-4-oxobutyrate
ethyl 3-bromo-4-oxo-butyrate

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 218.9±25.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.5±3.0 kJ/mol
    Flash Point: 86.2±23.2 °C
    Index of Refraction: 1.469
    Molar Refractivity: 39.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.74
    ACD/LogD (pH 5.5): 1.38
    ACD/BCF (pH 5.5): 6.57
    ACD/KOC (pH 5.5): 133.92
    ACD/LogD (pH 7.4): 1.38
    ACD/BCF (pH 7.4): 6.57
    ACD/KOC (pH 7.4): 133.92
    Polar Surface Area: 43 Å2
    Polarizability: 15.7±0.5 10-24cm3
    Surface Tension: 38.7±3.0 dyne/cm
    Molar Volume: 141.9±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) =  0.63
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  232.88  (Adapted Stein & Brown method)
        Melting Pt (deg C):  17.83  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0673  (Mean VP of Antoine & Grain methods)
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  1.146e+004
           log Kow used: 0.63 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  57389 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.28E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.615E-006 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.63  (KowWin est)
      Log Kaw used:  -5.873  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.503
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0607
       Biowin2 (Non-Linear Model)     :   0.9989
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9287  (weeks       )
       Biowin4 (Primary Survey Model) :   4.0071  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.9907
       Biowin6 (MITI Non-Linear Model):   0.8703
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.2961
     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):  8.49 Pa (0.0637 mm Hg)
      Log Koa (Koawin est  ): 6.503
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.53E-007 
           Octanol/air (Koa) model:  7.82E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.28E-005 
           Mackay model           :  2.83E-005 
           Octanol/air (Koa) model:  6.25E-005 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  10.8242 E-12 cm3/molecule-sec
          Half-Life =     0.988 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    11.858 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 2.05E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  10
          Log Koc:  1.000 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  9.741E-002  L/mol-sec
      Kb Half-Life at pH 8:      82.354  days   
      Kb Half-Life at pH 7:       2.255  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 0.63 (estimated)
     Volatilization from Water:
        Henry LC:  3.28E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.581E+004  hours   (1075 days)
        Half-Life from Model Lake : 2.817E+005  hours   (1.174E+004 days)
     Removal In Wastewater Treatment:
        Total removal:               1.87  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  percent
        Total to Air:                0.00  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.586           23.7         1000       
       Water     38.9            360          1000       
       Soil      60.4            720          1000       
       Sediment  0.0741          3.24e+003    0          
         Persistence Time: 513 hr

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