ChemSpider 2D Image | Benzyl bromoacetate | C9H9BrO2

Benzyl bromoacetate

  • Molecular FormulaC9H9BrO2
  • Average mass229.071 Da
  • Monoisotopic mass227.978592 Da
  • ChemSpider ID56338

More details:






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

226-611-4 [EINECS]
5437-45-6 [RN]
Acetic acid, 2-bromo-, phenylmethyl ester [ACD/Index Name]
Benzyl bromoacetate [ACD/IUPAC Name]
Benzyl-bromacetat [German] [ACD/IUPAC Name]
Bromoacétate de benzyle [French] [ACD/IUPAC Name]
[5437-45-6]
2-bromoacetic acid benzyl ester
2-bromoacetic acid phenylmethyl ester
4-06-00-02265 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

64U2RK18D3 [DBID]
17030_FLUKA [DBID]
245631_ALDRICH [DBID]
AI3-18917 [DBID]
BRN 0973658 [DBID]
Caswell No. 082A [DBID]
CCRIS 4693 [DBID]
EPA Pesticide Chemical Code 008710 [DBID]
MFCD00000190 [DBID]
NSC16114 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 287.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 116.5±20.4 °C
Index of Refraction: 1.556
Molar Refractivity: 49.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.60
ACD/KOC (pH 5.5): 501.83
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.60
ACD/KOC (pH 7.4): 501.83
Polar Surface Area: 26 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 155.4±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00517  (Modified Grain method)
    Subcooled liquid VP: 0.00807 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  261.7
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  210.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-006  atm-m3/mole
   Group Method:   4.55E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.954E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -4.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8946
   Biowin2 (Non-Linear Model)     :   0.7670
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8841  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7865  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5059
   Biowin6 (MITI Non-Linear Model):   0.2156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1267
 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):  1.08 Pa (0.00807 mm Hg)
  Log Koa (Koawin est  ): 6.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.79E-006 
       Octanol/air (Koa) model:  9.68E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000101 
       Mackay model           :  0.000223 
       Octanol/air (Koa) model:  7.75E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.8601 E-12 cm3/molecule-sec
      Half-Life =     1.825 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.903 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000162 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  258.4
      Log Koc:  2.412 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.518E+001  L/mol-sec
  Kb Half-Life at pH 8:       5.473  hours  
  Kb Half-Life at pH 7:       2.280  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.167 (BCF = 14.68)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1949  hours   (81.21 days)
    Half-Life from Model Lake : 2.139E+004  hours   (891.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.09            43.8         1000       
   Water     25.4            360          1000       
   Soil      72.4            720          1000       
   Sediment  0.156           3.24e+003    0          
     Persistence Time: 505 hr




                    

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