ChemSpider 2D Image | Dimethyl dibromo-2-butenedioate | C6H6Br2O4

Dimethyl dibromo-2-butenedioate

  • Molecular FormulaC6H6Br2O4
  • Average mass301.917 Da
  • Monoisotopic mass299.863281 Da
  • ChemSpider ID9263103

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2,3-Dibromo-2-butènedioate de diméthyle [French] [ACD/IUPAC Name]
1,4-dimethyl (2E)-2,3-dibromobut-2-enedioate
116631-94-8 [RN]
2-Butenedioic acid, 2,3-dibromo-, dimethyl ester, (2E)- [ACD/Index Name]
2-Butenedioic acid, dibromo-, dimethyl ester
Dimethyl (2E)-2,3-dibromo-2-butenedioate [ACD/IUPAC Name]
Dimethyl dibromo-2-butenedioate
Dimethyl-(2E)-2,3-dibrom-2-butendioat [German] [ACD/IUPAC Name]
[116631-94-8] [RN]
dimethyl (E)-2,3-dibromobut-2-enedioate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 2.0±0.1 g/cm3
Boiling Point: 274.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 119.8±27.3 °C
Index of Refraction: 1.543
Molar Refractivity: 48.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.44
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 13.06
ACD/KOC (pH 5.5): 218.98
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 13.06
ACD/KOC (pH 7.4): 218.98
Polar Surface Area: 53 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 154.1±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0116  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  234.4
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46724 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.50E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.966E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -6.648  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8598
   Biowin2 (Non-Linear Model)     :   0.1186
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8703  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9408  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6957
   Biowin6 (MITI Non-Linear Model):   0.0854
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.7388
 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):  1.56 Pa (0.0117 mm Hg)
  Log Koa (Koawin est  ): 8.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-006 
       Octanol/air (Koa) model:  0.000109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.95E-005 
       Mackay model           :  0.000154 
       Octanol/air (Koa) model:  0.00866 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3461 E-12 cm3/molecule-sec
      Half-Life =     7.946 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    95.350 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003430 E-17 cm3/molecule-sec
      Half-Life =   334.110 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000112 (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 :  4.138E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.307  years  
  Kb Half-Life at pH 7:      53.072  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.840 (BCF = 6.917)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  5.5E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.85E+005  hours   (7707 days)
    Half-Life from Model Lake : 2.018E+006  hours   (8.408E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       0.103           186          1000       
   Water     22.9            360          1000       
   Soil      76.9            720          1000       
   Sediment  0.081           3.24e+003    0          
     Persistence Time: 702 hr

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