ChemSpider 2D Image | Methyl 5-bromo-4-oxopentanoate | C6H9BrO3

Methyl 5-bromo-4-oxopentanoate

  • Molecular FormulaC6H9BrO3
  • Average mass209.038 Da
  • Monoisotopic mass207.973495 Da
  • ChemSpider ID8031525

More details:

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

5-Bromo-4-oxopentanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-bromo-4-oxopentanoate [ACD/IUPAC Name]
Methyl-5-brom-4-oxopentanoat [German] [ACD/IUPAC Name]
Pentanoic acid, 5-bromo-4-oxo-, methyl ester [ACD/Index Name]
53856-93-2 [RN]
5-Bromolevulinic acid methyl ester
Methyl 5-bromo-4-oxo-pentanoate
Methyl 5-bromo-levulinate; Methyl 5-bromolevulinate; 5-Bromo-4-oxo-pentanoic acid methyl ester

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 254.5±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.2±3.0 kJ/mol
    Flash Point: 107.7±20.4 °C
    Index of Refraction: 1.469
    Molar Refractivity: 39.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.77
    ACD/LogD (pH 5.5): 0.60
    ACD/BCF (pH 5.5): 1.69
    ACD/KOC (pH 5.5): 50.71
    ACD/LogD (pH 7.4): 0.60
    ACD/BCF (pH 7.4): 1.69
    ACD/KOC (pH 7.4): 50.71
    Polar Surface Area: 43 Å2
    Polarizability: 15.6±0.5 10-24cm3
    Surface Tension: 38.8±3.0 dyne/cm
    Molar Volume: 141.4±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) =  0.14
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  233.27  (Adapted Stein & Brown method)
        Melting Pt (deg C):  29.41  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0571  (Modified Grain method)
        Subcooled liquid VP: 0.0625 mm Hg (25 deg C, Mod-Grain method)
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  2.983e+004
           log Kow used: 0.14 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  50201 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.80E-008  atm-m3/mole
       Group Method:   6.58E-009  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  5.265E-007 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.14  (KowWin est)
      Log Kaw used:  -6.133  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.273
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7829
       Biowin2 (Non-Linear Model)     :   0.3151
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8839  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7883  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7971
       Biowin6 (MITI Non-Linear Model):   0.6277
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.9735
     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):  8.33 Pa (0.0625 mm Hg)
      Log Koa (Koawin est  ): 6.273
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.6E-007 
           Octanol/air (Koa) model:  4.6E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.3E-005 
           Mackay model           :  2.88E-005 
           Octanol/air (Koa) model:  3.68E-005 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   2.4046 E-12 cm3/molecule-sec
          Half-Life =     4.448 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    53.378 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 2.09E-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 :  4.727E-002  L/mol-sec
      Kb Half-Life at pH 8:     169.700  days   
      Kb Half-Life at pH 7:       4.646  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 0.14 (estimated)
     Volatilization from Water:
        Henry LC:  6.58E-009 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 1.286E+005  hours   (5360 days)
        Half-Life from Model Lake : 1.404E+006  hours   (5.848E+004 days)
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       0.151           107          1000       
       Water     38.5            360          1000       
       Soil      61.3            720          1000       
       Sediment  0.0713          3.24e+003    0          
         Persistence Time: 575 hr

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