ChemSpider 2D Image | Ethyl dibromoacetate | C4H6Br2O2

Ethyl dibromoacetate

  • Molecular FormulaC4H6Br2O2
  • Average mass245.897 Da
  • Monoisotopic mass243.873444 Da
  • ChemSpider ID62450

More details:

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

617-33-4 [RN]
Acetic acid, 2,2-dibromo-, ethyl ester [ACD/Index Name]
Acetic acid, dibromo-, ethyl ester
Dibromoacétate d'éthyle [French] [ACD/IUPAC Name]
ethyl 2,2-dibromoacetate
Ethyl dibromoacetate [ACD/IUPAC Name]
Ethyl-dibromacetat [German] [ACD/IUPAC Name]
MFCD00041718 [MDL number]
210-510-7 [EINECS]
Dibromoacetic acid ethyl ester
More...

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

NSC 8830 [DBID]
NSC8830 [DBID]
ZINC04284425 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      22-36/37/38 Alfa Aesar B23209
      23-26-36/37 Alfa Aesar B23209
      H302-H315-H319-H335 Alfa Aesar B23209
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B23209
      Warning Alfa Aesar B23209
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B23209
  • Gas Chromatography

    • Retention Index (Kovats):

      1114 (estimated with error: 89) NIST Spectra mainlib_118307, replib_157227

    • Retention Index (Normal Alkane):

      1044.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.30 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; CAS no: 617334; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXIII. Separation of primary C1-C12 straight-chain alkanols and C1-C12 n-alkyl acetates, monobromoacetates, dibromoacetates and tribromoacetates, J. Chromatogr., 287, 1984, 399-406.) NIST Spectra nist ri

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

Density: 2.0±0.1 g/cm3
Boiling Point: 191.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.7±3.0 kJ/mol
Flash Point: 69.5±21.8 °C
Index of Refraction: 1.517
Molar Refractivity: 37.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.19
ACD/KOC (pH 5.5): 398.97
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.19
ACD/KOC (pH 7.4): 398.97
Polar Surface Area: 26 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 124.8±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.486  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  194 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1364
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4912 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.153E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -3.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7123
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8539  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7927  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5170
   Biowin6 (MITI Non-Linear Model):   0.0526
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5067
 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):  59.1 Pa (0.443 mm Hg)
  Log Koa (Koawin est  ): 5.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.08E-008 
       Octanol/air (Koa) model:  5.86E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.83E-006 
       Mackay model           :  4.06E-006 
       Octanol/air (Koa) model:  4.69E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9616 E-12 cm3/molecule-sec
      Half-Life =    11.123 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.95E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.7
      Log Koc:  1.272 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.136E+002  L/mol-sec
  Kb Half-Life at pH 8:      27.928  minutes
  Kb Half-Life at pH 7:       4.655  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.438 (BCF = 2.74)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      298.7  hours   (12.45 days)
    Half-Life from Model Lake :       3390  hours   (141.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.23            267          1000       
   Water     36.4            360          1000       
   Soil      57.3            720          1000       
   Sediment  0.0856          3.24e+003    0          
     Persistence Time: 416 hr

Click to predict properties on the Chemicalize site


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