ChemSpider 2D Image | Ethyl (2E)-2-{[5-(2,5-dichlorophenyl)-2-furyl]methylene}-3-oxobutanoate | C17H14Cl2O4

Ethyl (2E)-2-{[5-(2,5-dichlorophenyl)-2-furyl]methylene}-3-oxobutanoate

  • Molecular FormulaC17H14Cl2O4
  • Average mass353.197 Da
  • Monoisotopic mass352.026917 Da
  • ChemSpider ID5007355

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-{[5-(2,5-Dichlorophényl)-2-furyl]méthylène}-3-oxobutanoate d'éthyle [French] [ACD/IUPAC Name]
2-[5-(2,5-Dichloro-phenyl)-furan-2-ylmethylene]-3-oxo-butyric acid ethyl ester
Butanoic acid, 2-[[5-(2,5-dichlorophenyl)-2-furanyl]methylene]-3-oxo-, ethyl ester, (2E)- [ACD/Index Name]
Ethyl (2E)-2-{[5-(2,5-dichlorophenyl)-2-furyl]methylene}-3-oxobutanoate [ACD/IUPAC Name]
Ethyl-(2E)-2-{[5-(2,5-dichlorphenyl)-2-furyl]methylen}-3-oxobutanoat [German] [ACD/IUPAC Name]
(E)-ethyl 2-((5-(2,5-dichlorophenyl)furan-2-yl)methylene)-3-oxobutanoate
330683-91-5 [RN]
ethyl (2E)-2-{[5-(2,5-dichlorophenyl)furan-2-yl]methylidene}-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: 458.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.9±3.0 kJ/mol
    Flash Point: 231.2±28.7 °C
    Index of Refraction: 1.576
    Molar Refractivity: 89.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.59
    ACD/LogD (pH 5.5): 4.23
    ACD/BCF (pH 5.5): 967.04
    ACD/KOC (pH 5.5): 4770.70
    ACD/LogD (pH 7.4): 4.23
    ACD/BCF (pH 7.4): 967.04
    ACD/KOC (pH 7.4): 4770.70
    Polar Surface Area: 57 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 44.5±3.0 dyne/cm
    Molar Volume: 268.8±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-008  (Modified Grain method)
    Subcooled liquid VP: 1.34E-006 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):  0.7738
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38605 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 :   9.79E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.039E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -8.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3956
   Biowin2 (Non-Linear Model)     :   0.0823
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1232  (months      )
   Biowin4 (Primary Survey Model) :   3.2142  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2327
   Biowin6 (MITI Non-Linear Model):   0.0234
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8723
 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):  0.000179 Pa (1.34E-006 mm Hg)
  Log Koa (Koawin est  ): 12.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0168 
       Octanol/air (Koa) model:  2.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.378 
       Mackay model           :  0.573 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.5429 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.989 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.475 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7448
      Log Koc:  3.872 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.802 (BCF = 633.9)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  9.79E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.124E+007  hours   (4.683E+005 days)
    Half-Life from Model Lake : 1.226E+008  hours   (5.109E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       0.000744        2.19         1000       
   Water     7.62            1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  8.44            1.3e+004     0          
     Persistence Time: 3.09e+003 hr

    Click to predict properties on the Chemicalize site


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