ChemSpider 2D Image | Bromoethyl acetate | C4H7BrO2

Bromoethyl acetate

  • Molecular FormulaC4H7BrO2
  • Average mass167.001 Da
  • Monoisotopic mass165.962936 Da
  • ChemSpider ID9312618

More details:

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

1-Bromethyl-acetat [German] [ACD/IUPAC Name]
1-Bromoethyl acetate [ACD/IUPAC Name]
40258-78-4 [RN]
Acétate de 1-bromoéthyle [French] [ACD/IUPAC Name]
Bromoethyl acetate
Ethanol, 1-bromo-, 1-acetate
Ethanol, 1-bromo-, acetate [ACD/Index Name]
[40258-78-4] [RN]
1-(acetoxy)ethyl bromide
1861-32-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 141.6±23.0 °C at 760 mmHg
    Vapour Pressure: 5.8±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 37.9±3.0 kJ/mol
    Flash Point: 68.5±13.0 °C
    Index of Refraction: 1.451
    Molar Refractivity: 30.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.22
    ACD/LogD (pH 5.5): 1.26
    ACD/BCF (pH 5.5): 5.32
    ACD/KOC (pH 5.5): 115.17
    ACD/LogD (pH 7.4): 1.26
    ACD/BCF (pH 7.4): 5.32
    ACD/KOC (pH 7.4): 115.17
    Polar Surface Area: 26 Å2
    Polarizability: 11.9±0.5 10-24cm3
    Surface Tension: 32.1±3.0 dyne/cm
    Molar Volume: 111.6±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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  140.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -41.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.26  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6829
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20314 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.014E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -2.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7960
   Biowin2 (Non-Linear Model)     :   0.5680
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9993  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8711  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6059
   Biowin6 (MITI Non-Linear Model):   0.3855
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0420
 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):  768 Pa (5.76 mm Hg)
  Log Koa (Koawin est  ): 4.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.91E-009 
       Octanol/air (Koa) model:  3.02E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.41E-007 
       Mackay model           :  3.12E-007 
       Octanol/air (Koa) model:  2.42E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9738 E-12 cm3/molecule-sec
      Half-Life =    10.983 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.27E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.479
      Log Koc:  0.977 

 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 = 0.173 (BCF = 1.491)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      29.55  hours   (1.231 days)
    Half-Life from Model Lake :      430.7  hours   (17.95 days)

 Removal In Wastewater Treatment:
    Total removal:               3.33  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                1.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.33            264          1000       
   Water     40.4            360          1000       
   Soil      50.2            720          1000       
   Sediment  0.0833          3.24e+003    0          
     Persistence Time: 352 hr

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