ChemSpider 2D Image | 4-Bromo-4-oxobutanoic acid | C4H5BrO3

4-Bromo-4-oxobutanoic acid

  • Molecular FormulaC4H5BrO3
  • Average mass180.985 Da
  • Monoisotopic mass179.942200 Da
  • ChemSpider ID11281953

More details:

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

213-087-7 [EINECS]
4-Brom-4-oxobutansäure [German] [ACD/IUPAC Name]
4-Bromo-4-oxobutanoic acid [ACD/IUPAC Name]
923-06-8 [RN]
Acide 4-bromo-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-bromo-4-oxo- [ACD/Index Name]
Bromosuccinic acid

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

Density: 1.8±0.1 g/cm3
Boiling Point: 276.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 56.7±6.0 kJ/mol
Flash Point: 120.9±22.6 °C
Index of Refraction: 1.513
Molar Refractivity: 29.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5): -1.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.35
ACD/LogD (pH 7.4): -2.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 99.5±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) =  -0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00512  (Modified Grain method)
    Subcooled liquid VP: 0.0119 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):  4.734e+005
       log Kow used: -0.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.576E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.64  (KowWin est)
  Log Kaw used:  -6.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7341
   Biowin2 (Non-Linear Model)     :   0.7468
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1638  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9722  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4537
   Biowin6 (MITI Non-Linear Model):   0.3306
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0748
 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):  1.59 Pa (0.0119 mm Hg)
  Log Koa (Koawin est  ): 6.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E-006 
       Octanol/air (Koa) model:  3.56E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.83E-005 
       Mackay model           :  0.000151 
       Octanol/air (Koa) model:  2.85E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3289 E-12 cm3/molecule-sec
      Half-Life =     3.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.557 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00011 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.041E+005  hours   (8502 days)
    Half-Life from Model Lake : 2.226E+006  hours   (9.276E+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       0.0897          77.1         1000       
   Water     39              360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 573 hr

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