ChemSpider 2D Image | Benzyl 2,3-dibromopropanoate | C10H10Br2O2

Benzyl 2,3-dibromopropanoate

  • Molecular FormulaC10H10Br2O2
  • Average mass321.993 Da
  • Monoisotopic mass319.904755 Da
  • ChemSpider ID487773

More details:

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

10288-11-6 [RN]
2,3-Dibromopropanoate de benzyle [French] [ACD/IUPAC Name]
Benzyl 2,3-dibromopropanoate [ACD/IUPAC Name]
Benzyl-2,3-dibrompropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2,3-dibromo-, phenylmethyl ester [ACD/Index Name]
[10288-11-6] [RN]
2,3-Dibromopropionic acid, benzyl ester
benzyl-2,3-dibromopropanoate
Benzyl2,3-dibromopropanoate
MFCD03426124
More...

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

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

Density: 1.7±0.1 g/cm3
Boiling Point: 327.6±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 151.9±23.7 °C
Index of Refraction: 1.586
Molar Refractivity: 62.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 256.58
ACD/KOC (pH 5.5): 1845.55
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 256.58
ACD/KOC (pH 7.4): 1845.55
Polar Surface Area: 26 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 185.5±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000114  (Modified Grain method)
    Subcooled liquid VP: 0.00048 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):  17.35
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.623 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 :   2.50E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.784E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -4.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8042
   Biowin2 (Non-Linear Model)     :   0.0102
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7077  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6878  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2756
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3199
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.064 Pa (0.00048 mm Hg)
  Log Koa (Koawin est  ): 8.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.69E-005 
       Octanol/air (Koa) model:  3.72E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00169 
       Mackay model           :  0.00374 
       Octanol/air (Koa) model:  0.00297 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9768 E-12 cm3/molecule-sec
      Half-Life =     1.790 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.475 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00271 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  787.8
      Log Koc:  2.896 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.202E+000  L/mol-sec
  Kb Half-Life at pH 8:      20.922  hours  
  Kb Half-Life at pH 7:       8.717  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.753 (BCF = 56.6)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4204  hours   (175.2 days)
    Half-Life from Model Lake : 4.602E+004  hours   (1917 days)

 Removal In Wastewater Treatment:
    Total removal:               7.68  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.718           43           1000       
   Water     16.2            900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  0.569           8.1e+003     0          
     Persistence Time: 1.26e+003 hr

Click to predict properties on the Chemicalize site


Advertisement