ChemSpider 2D Image | KJ8227000 | C4H7BrO2

KJ8227000

  • Molecular FormulaC4H7BrO2
  • Average mass167.001 Da
  • Monoisotopic mass165.962936 Da
  • ChemSpider ID13847616

More details:

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

1-Acetoxy-2-bromoethane
213-159-8 [EINECS]
2-Bromethyl-acetat [German] [ACD/IUPAC Name]
2-Bromoethyl acetate [ACD/IUPAC Name]
927-68-4 [RN]
Acétate de 2-bromoéthyle [French] [ACD/IUPAC Name]
Ethanol, 2-bromo-, acetate [ACD/Index Name]
KJ8227000
[927-68-4] [RN]
1-Bromo-2-acetoxyethane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00000235 [DBID]
NRZ256O7QB [DBID]
137685_ALDRICH [DBID]
45857_FLUKA [DBID]
BRN 1743110 [DBID]
NSC 7079 [DBID]
NSC7079 [DBID]
UNII:NRZ256O7QB [DBID]
UNII-NRZ256O7QB [DBID]
ZINC01566591 [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: 163.3±13.0 °C at 760 mmHg
Vapour Pressure: 2.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.0±3.0 kJ/mol
Flash Point: 71.1±0.0 °C
Index of Refraction: 1.453
Molar Refractivity: 30.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.86
ACD/KOC (pH 5.5): 123.36
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 5.86
ACD/KOC (pH 7.4): 123.36
Polar Surface Area: 26 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 111.2±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) =  1.21
    Log Kow (Exper. database match) =  1.11
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  153.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -30.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -13.8 deg C
    BP  (exp database):  162.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7161
       log Kow used: 1.11 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.54e+004 mg/L (25 deg C)
        Exper. Ref:  WASIK,SP ET AL (1981)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12121 mg/L
    Wat Sol (Exper. database match) =  35400.00
       Exper. Ref:  WASIK,SP ET AL (1981)

 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:   3.01E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.843E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (exp database)
  Log Kaw used:  -2.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.070
      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)    :   0.7550
   Biowin6 (MITI Non-Linear Model):   0.6161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3394
 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):  271 Pa (2.03 mm Hg)
  Log Koa (Koawin est  ): 4.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-008 
       Octanol/air (Koa) model:  2.88E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4E-007 
       Mackay model           :  8.87E-007 
       Octanol/air (Koa) model:  2.31E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0513 E-12 cm3/molecule-sec
      Half-Life =    10.175 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.44E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.31
      Log Koc:  1.053 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.395E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.556  days   
  Kb Half-Life at pH 7:      95.561  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.155 (BCF = 1.428)
       log Kow used: 1.11 (expkow database)

 Volatilization from Water:
    Henry LC:  3.01E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      252.7  hours   (10.53 days)
    Half-Life from Model Lake :       2865  hours   (119.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       6.55            244          1000       
   Water     40.3            360          1000       
   Soil      53              720          1000       
   Sediment  0.0828          3.24e+003    0          
     Persistence Time: 395 hr

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