ChemSpider 2D Image | Methyl (2E)-2-(2,3-dichlorobenzylidene)-3-oxobutanoate | C12H10Cl2O3

Methyl (2E)-2-(2,3-dichlorobenzylidene)-3-oxobutanoate

  • Molecular FormulaC12H10Cl2O3
  • Average mass273.112 Da
  • Monoisotopic mass272.000702 Da
  • ChemSpider ID9996421

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(2,3-Dichlorobenzylidène)-3-oxobutanoate de méthyle [French] [ACD/IUPAC Name]
74073-22-6 [RN]
Butanoic acid, 2-[(2,3-dichlorophenyl)methylene]-3-oxo-, methyl ester, (2E)- [ACD/Index Name]
Methyl (2E)-2-(2,3-dichlorobenzylidene)-3-oxobutanoate [ACD/IUPAC Name]
Methyl 2-(2,3-dichlorobenzylidene)-3-oxobutanoate
Methyl-(2E)-2-(2,3-dichlorbenzyliden)-3-oxobutanoat [German] [ACD/IUPAC Name]
(R)-3-Hydroxy-N,N-dimethylpyrrolidine-1-carboxamide
[74073-22-6] [RN]
2-(2,3-Dichloro-benzylidene)-3-oxo-butyric acid methyl ester
2,3-dichlorobenzylideneacetoacetate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 383.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.2±3.0 kJ/mol
    Flash Point: 157.2±26.9 °C
    Index of Refraction: 1.575
    Molar Refractivity: 67.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.54
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 123.38
    ACD/KOC (pH 5.5): 1092.77
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 123.38
    ACD/KOC (pH 7.4): 1092.77
    Polar Surface Area: 43 Å2
    Polarizability: 26.8±0.5 10-24cm3
    Surface Tension: 44.4±3.0 dyne/cm
    Molar Volume: 204.2±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000197 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):  55.92
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.937 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.63E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.185E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -7.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4337
   Biowin2 (Non-Linear Model)     :   0.2186
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3001  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3298  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4051
   Biowin6 (MITI Non-Linear Model):   0.1101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7075
 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):  0.0263 Pa (0.000197 mm Hg)
  Log Koa (Koawin est  ): 10.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000114 
       Octanol/air (Koa) model:  0.00519 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00411 
       Mackay model           :  0.00905 
       Octanol/air (Koa) model:  0.293 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0696 E-12 cm3/molecule-sec
      Half-Life =     0.381 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.573 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.670000 E-17 cm3/molecule-sec
      Half-Life =     0.202 Days (at 7E11 mol/cm3)
      Half-Life =      4.851 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00658 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  201.3
      Log Koc:  2.304 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.551 (BCF = 35.56)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  9.63E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.005E+006  hours   (4.187E+004 days)
    Half-Life from Model Lake : 1.096E+007  hours   (4.567E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       0.0071          3.17         1000       
   Water     13.5            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.258           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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