ChemSpider 2D Image | Ethyl 2-(2,4-dichlorobenzyl)-3-oxobutanoate | C13H14Cl2O3

Ethyl 2-(2,4-dichlorobenzyl)-3-oxobutanoate

  • Molecular FormulaC13H14Cl2O3
  • Average mass289.155 Da
  • Monoisotopic mass288.032013 Da
  • ChemSpider ID2938693

More details:

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

2-(2,4-Dichlorobenzyl)-3-oxobutanoate d'éthyle [French] [ACD/IUPAC Name]
2-(2,4-Dichloro-benzyl)-3-oxo-butyric acid ethyl ester
Benzenepropanoic acid, α-acetyl-2,4-dichloro-, ethyl ester [ACD/Index Name]
Ethyl 2-(2,4-dichlorobenzyl)-3-oxobutanoate [ACD/IUPAC Name]
Ethyl-2-(2,4-dichlorbenzyl)-3-oxobutanoat [German] [ACD/IUPAC Name]
MFCD02571351 [MDL number]
63218-45-1 [RN]
ethyl 2-[(2,4-dichlorophenyl)methyl]-3-oxobutanoate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 364.2±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.0±3.0 kJ/mol
    Flash Point: 139.0±25.5 °C
    Index of Refraction: 1.526
    Molar Refractivity: 70.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.72
    ACD/LogD (pH 5.5): 3.82
    ACD/BCF (pH 5.5): 474.88
    ACD/KOC (pH 5.5): 2867.50
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 474.71
    ACD/KOC (pH 7.4): 2866.46
    Polar Surface Area: 43 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 41.2±3.0 dyne/cm
    Molar Volume: 229.7±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000156 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):  25.69
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.233 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.22E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.392E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -6.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4807
   Biowin2 (Non-Linear Model)     :   0.2840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1898  (months      )
   Biowin4 (Primary Survey Model) :   3.2381  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2942
   Biowin6 (MITI Non-Linear Model):   0.0850
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8956
 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):  0.0208 Pa (0.000156 mm Hg)
  Log Koa (Koawin est  ): 9.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000144 
       Octanol/air (Koa) model:  0.00106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00518 
       Mackay model           :  0.0114 
       Octanol/air (Koa) model:  0.078 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1366 E-12 cm3/molecule-sec
      Half-Life =     1.499 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.985 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00829 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  363.7
      Log Koc:  2.561 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.371E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.520  days   
  Kb Half-Life at pH 7:       5.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.773 (BCF = 59.23)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  9.22E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.08E+005  hours   (4499 days)
    Half-Life from Model Lake : 1.178E+006  hours   (4.909E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       0.0427          36           1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.425           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

    Click to predict properties on the Chemicalize site


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