ChemSpider 2D Image | 1,2-Dibromoethyl acetate | C4H6Br2O2

1,2-Dibromoethyl acetate

  • Molecular FormulaC4H6Br2O2
  • Average mass245.897 Da
  • Monoisotopic mass243.873444 Da
  • ChemSpider ID30006

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

1,2-Dibromethyl-acetat [German] [ACD/IUPAC Name]
1,2-Dibromoethanol acetate
1,2-Dibromoethyl acetate [ACD/IUPAC Name]
24442-57-7 [RN]
246-249-0 [EINECS]
Acétate de 1,2-dibromoéthyle [French] [ACD/IUPAC Name]
Acetic acid, 1,2-dibromoethyl ester
Ethanol, 1,2-dibromo-, 1-acetate
Ethanol, 1,2-dibromo-, acetate [ACD/Index Name]
α,β-Dibromoethyl acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNII:VPD6FF59X8 [DBID]
VPD6FF59X8 [DBID]
HSDB 6092 [DBID]

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

    Density: 2.0±0.1 g/cm3
    Boiling Point: 231.5±25.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.8±3.0 kJ/mol
    Flash Point: 93.8±23.2 °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: 2.16
    ACD/LogD (pH 5.5): 2.00
    ACD/BCF (pH 5.5): 19.36
    ACD/KOC (pH 5.5): 290.22
    ACD/LogD (pH 7.4): 2.00
    ACD/BCF (pH 7.4): 19.36
    ACD/KOC (pH 7.4): 290.22
    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):  0.237  (Mean VP of Antoine & Grain methods)

 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]:  5.622E-005 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):  29.1 Pa (0.218 mm Hg)
  Log Koa (Koawin est  ): 5.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E-007 
       Octanol/air (Koa) model:  5.86E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.73E-006 
       Mackay model           :  8.26E-006 
       Octanol/air (Koa) model:  4.69E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5623 E-12 cm3/molecule-sec
      Half-Life =    19.023 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.99E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.31
      Log Koc:  1.263 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.384E+001  L/mol-sec
  Kb Half-Life at pH 8:       5.690  hours  
  Kb Half-Life at pH 7:       2.371  days   

 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       6.69            456          1000       
   Water     36.2            360          1000       
   Soil      57              720          1000       
   Sediment  0.0851          3.24e+003    0          
     Persistence Time: 420 hr

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