ChemSpider 2D Image | 2,3-Dibromosuccinic acid | C4H4Br2O4

2,3-Dibromosuccinic acid

  • Molecular FormulaC4H4Br2O4
  • Average mass275.880 Da
  • Monoisotopic mass273.847626 Da
  • ChemSpider ID86021

More details:

Featured data source
The Merck Index Online

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

1114-00-7 [RN]
2,3-Dibrombernsteinsäure [German] [ACD/IUPAC Name]
2,3-Dibromosuccinic acid [ACD/IUPAC Name]
2,3-DIBROMOSUCCINIC ACID, (±)-
2,3-DIBROMOSUCCINIC ACID, (2R,3R)-
2,3-DIBROMOSUCCINIC ACID, (2S,3S)-
2,3-DIBROMOSUCCINIC ACID, MESO-
214-210-7 [EINECS]
Acide 2,3-dibromosuccinique [French] [ACD/IUPAC Name]
Butanedioic acid, 2,3-dibromo- [ACD/Index Name]
More...

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

069685RLY8 [DBID]
577790_ALDRICH [DBID]
AI3-07663 [DBID]
NCI60_001711 [DBID]
NCIOpen2_006733 [DBID]
NSC 1904 [DBID]
NSC100886 [DBID]
NSC119053 [DBID]
NSC1904 [DBID]
NSC203337 [DBID]
More...

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

Density: 2.5±0.1 g/cm3
Boiling Point: 262.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 55.1±6.0 kJ/mol
Flash Point: 112.5±27.3 °C
Index of Refraction: 1.622
Molar Refractivity: 39.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): -3.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 82.1±3.0 dyne/cm
Molar Volume: 110.9±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) =  -0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.14E-006  (Modified Grain method)
    MP  (exp database):  167 deg C
    Subcooled liquid VP: 0.00012 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):  6.402e+004
       log Kow used: -0.21 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.04e+004 mg/L (17 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71699 mg/L
    Wat Sol (Exper. database match) =  20400.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.18E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.347E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.21  (KowWin est)
  Log Kaw used:  -11.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6692
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3766  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2916  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3459
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5961
 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):  0.016 Pa (0.00012 mm Hg)
  Log Koa (Koawin est  ): 11.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000188 
       Octanol/air (Koa) model:  0.0515 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00673 
       Mackay model           :  0.0148 
       Octanol/air (Koa) model:  0.805 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4148 E-12 cm3/molecule-sec
      Half-Life =     7.560 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    90.720 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.62
      Log Koc:  1.246 

 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: -0.21 (estimated)

 Volatilization from Water:
    Henry LC:  7.18E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.354E+010  hours   (5.643E+008 days)
    Half-Life from Model Lake : 1.478E+011  hours   (6.156E+009 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       2.58e-006       181          1000       
   Water     34.2            208          1000       
   Soil      65.7            416          1000       
   Sediment  0.0595          1.87e+003    0          
     Persistence Time: 388 hr

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