ChemSpider 2D Image | Methyl 3-bromo-4-oxopentanoate | C6H9BrO3

Methyl 3-bromo-4-oxopentanoate

  • Molecular FormulaC6H9BrO3
  • Average mass209.038 Da
  • Monoisotopic mass207.973495 Da
  • ChemSpider ID8280043

More details:

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

3-Bromo-4-oxopentanoate de méthyle [French] [ACD/IUPAC Name]
95678-51-6 [RN]
Methyl 3-bromo-4-oxopentanoate [ACD/IUPAC Name]
Methyl-3-brom-4-oxopentanoat [German] [ACD/IUPAC Name]
Pentanoic acid, 3-bromo-4-oxo-, methyl ester [ACD/Index Name]
MFCD19349880
NS-02310

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 231.6±20.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.8±3.0 kJ/mol
    Flash Point: 93.8±21.8 °C
    Index of Refraction: 1.467
    Molar Refractivity: 39.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.97
    ACD/LogD (pH 5.5): 0.65
    ACD/BCF (pH 5.5): 1.85
    ACD/KOC (pH 5.5): 54.01
    ACD/LogD (pH 7.4): 0.65
    ACD/BCF (pH 7.4): 1.85
    ACD/KOC (pH 7.4): 54.01
    Polar Surface Area: 43 Å2
    Polarizability: 15.6±0.5 10-24cm3
    Surface Tension: 37.3±3.0 dyne/cm
    Molar Volume: 141.7±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) =  0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.118  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.447e+004
       log Kow used: 0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84131 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.416E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.07  (KowWin est)
  Log Kaw used:  -6.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.203
      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)    :   0.6480
   Biowin6 (MITI Non-Linear Model):   0.3972
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6761
 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):  14.7 Pa (0.11 mm Hg)
  Log Koa (Koawin est  ): 6.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-007 
       Octanol/air (Koa) model:  3.92E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.39E-006 
       Mackay model           :  1.64E-005 
       Octanol/air (Koa) model:  3.13E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7183 E-12 cm3/molecule-sec
      Half-Life =     6.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    74.698 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.19E-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 :  1.784E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.231  years  
  Kb Half-Life at pH 7:      12.311  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.703E+004  hours   (1960 days)
    Half-Life from Model Lake : 5.132E+005  hours   (2.138E+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       0.402           149          1000       
   Water     38.8            360          1000       
   Soil      60.7            720          1000       
   Sediment  0.0718          3.24e+003    0          
     Persistence Time: 562 hr

    Click to predict properties on the Chemicalize site


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