ChemSpider 2D Image | Benzyl chloromethyl succinate | C12H13ClO4

Benzyl chloromethyl succinate

  • Molecular FormulaC12H13ClO4
  • Average mass256.682 Da
  • Monoisotopic mass256.050232 Da
  • ChemSpider ID8976414

More details:

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

143869-67-4 [RN]
1-benzyl 4-chloromethyl butanedioate
Benzyl chloromethyl succinate [ACD/IUPAC Name]
Benzyl-chlormethyl-succinat [German] [ACD/IUPAC Name]
Butanedioic acid, chloromethyl phenylmethyl ester [ACD/Index Name]
Succinate de benzyle et de chlorométhyle [French] [ACD/IUPAC Name]
2-(4-Methyl-1-piperidyl)ethylamine
Benzyl (chloromethyl) succinate
CS-12396
MFCD26391015
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 338.8±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.2±3.0 kJ/mol
    Flash Point: 133.7±21.3 °C
    Index of Refraction: 1.519
    Molar Refractivity: 62.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.18
    ACD/LogD (pH 5.5): 2.54
    ACD/BCF (pH 5.5): 50.11
    ACD/KOC (pH 5.5): 573.33
    ACD/LogD (pH 7.4): 2.54
    ACD/BCF (pH 7.4): 50.11
    ACD/KOC (pH 7.4): 573.33
    Polar Surface Area: 53 Å2
    Polarizability: 24.9±0.5 10-24cm3
    Surface Tension: 43.6±3.0 dyne/cm
    Molar Volume: 206.6±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000633  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  206.8
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  143.08 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 :   1.58E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.034E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -6.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9904
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7612  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8396  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7707
   Biowin6 (MITI Non-Linear Model):   0.7564
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9768
 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):  0.0844 Pa (0.000633 mm Hg)
  Log Koa (Koawin est  ): 8.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.55E-005 
       Octanol/air (Koa) model:  8.91E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00128 
       Mackay model           :  0.00284 
       Octanol/air (Koa) model:  0.00708 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6196 E-12 cm3/molecule-sec
      Half-Life =     1.404 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.845 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00206 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  237.8
      Log Koc:  2.376 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.186E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.297  days   
  Kb Half-Life at pH 7:      12.968  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.122 (BCF = 13.25)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.937E+004  hours   (2474 days)
    Half-Life from Model Lake : 6.478E+005  hours   (2.699E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.256           33.7         1000       
   Water     20.4            360          1000       
   Soil      79.3            720          1000       
   Sediment  0.116           3.24e+003    0          
     Persistence Time: 696 hr

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