ChemSpider 2D Image | 3,4-Dibromobutanoic acid | C4H6Br2O2

3,4-Dibromobutanoic acid

  • Molecular FormulaC4H6Br2O2
  • Average mass245.897 Da
  • Monoisotopic mass243.873444 Da
  • ChemSpider ID235140

More details:

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

3,4-Dibrombutansäure [German] [ACD/IUPAC Name]
3,4-Dibromobutanoic acid [ACD/IUPAC Name]
Acide 3,4-dibromobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 3,4-dibromo- [ACD/Index Name]
16507-32-7 [RN]
1655-68-1 [RN]
3,4-Dibromobutyric acid
Butanoic acid,3,4-dibromo-

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

NSC106868 [DBID]

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

Density: 2.1±0.1 g/cm3
Boiling Point: 302.7±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 59.7±6.0 kJ/mol
Flash Point: 136.9±25.1 °C
Index of Refraction: 1.561
Molar Refractivity: 37.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): -0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.85
ACD/LogD (pH 7.4): -1.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 115.9±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00226  (Modified Grain method)
    Subcooled liquid VP: 0.00661 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):  2263
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12038 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-008  atm-m3/mole
   Group Method:   2.08E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.231E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -6.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6108
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0783  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9493  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4034
   Biowin6 (MITI Non-Linear Model):   0.0221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.6272
 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):  0.881 Pa (0.00661 mm Hg)
  Log Koa (Koawin est  ): 7.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.4E-006 
       Octanol/air (Koa) model:  2.24E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000123 
       Mackay model           :  0.000272 
       Octanol/air (Koa) model:  0.00179 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2699 E-12 cm3/molecule-sec
      Half-Life =     8.423 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   101.075 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000198 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.615
      Log Koc:  0.820 

 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: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.414E+006  hours   (1.839E+005 days)
    Half-Life from Model Lake : 4.815E+007  hours   (2.006E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.00422         202          1000       
   Water     26.8            360          1000       
   Soil      73.2            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 672 hr

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