ChemSpider 2D Image | (2Z)-3-Oxo-2-[(2E)-3-phenyl-2-propen-1-ylidene]-2,3-dihydro-1-benzofuran-6-yl benzoate | C24H16O4

(2Z)-3-Oxo-2-[(2E)-3-phenyl-2-propen-1-ylidene]-2,3-dihydro-1-benzofuran-6-yl benzoate

  • Molecular FormulaC24H16O4
  • Average mass368.381 Da
  • Monoisotopic mass368.104858 Da
  • ChemSpider ID1390478
  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-3-Oxo-2-[(2E)-3-phenyl-2-propen-1-ylidene]-2,3-dihydro-1-benzofuran-6-yl benzoate [ACD/IUPAC Name]
(2Z)-3-oxo-2-[(2E)-3-phenylprop-2-en-1-ylidene]-2,3-dihydro-1-benzofuran-6-yl benzoate
3(2H)-Benzofuranone, 6-(benzoyloxy)-2-[(2E)-3-phenyl-2-propen-1-ylidene]-, (2Z)- [ACD/Index Name]
Benzoate de (2Z)-3-oxo-2-[(2E)-3-phényl-2-propén-1-ylidène]-2,3-dihydro-1-benzofuran-6-yle [French] [ACD/IUPAC Name]
(Z)-3-oxo-2-((E)-3-phenylallylidene)-2,3-dihydrobenzofuran-6-yl benzoate
[(2Z)-3-oxo-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-6-yl] benzoate
2-((2E)-3-phenylprop-2-enylidene)-3-oxobenzo[3,4-b]furan-6-yl benzoate
622361-91-5 [RN]
Benzoic acid 3-oxo-2-(3-phenyl-allylidene)-2,3-dihydro-benzofuran-6-yl ester

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

ZINC02106400 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 574.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.0±3.0 kJ/mol
    Flash Point: 251.7±30.2 °C
    Index of Refraction: 1.721
    Molar Refractivity: 108.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.69
    ACD/LogD (pH 5.5): 4.66
    ACD/BCF (pH 5.5): 2033.19
    ACD/KOC (pH 5.5): 8120.65
    ACD/LogD (pH 7.4): 4.66
    ACD/BCF (pH 7.4): 2033.19
    ACD/KOC (pH 7.4): 8120.65
    Polar Surface Area: 53 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 64.6±3.0 dyne/cm
    Molar Volume: 275.6±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) =  5.33
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  508.52  (Adapted Stein & Brown method)
        Melting Pt (deg C):  216.58  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.51E-010  (Modified Grain method)
        Subcooled liquid VP: 1.67E-008 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):  0.1352
           log Kow used: 5.33 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.019321 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ketones
           Vinyl/Allyl Ethers
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.69E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.414E-010 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.33  (KowWin est)
      Log Kaw used:  -7.503  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.833
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1413
       Biowin2 (Non-Linear Model)     :   0.9993
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4887  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6099  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3983
       Biowin6 (MITI Non-Linear Model):   0.1347
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2307
     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):  2.23E-006 Pa (1.67E-008 mm Hg)
      Log Koa (Koawin est  ): 12.833
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.35 
           Octanol/air (Koa) model:  1.67 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.98 
           Mackay model           :  0.991 
           Octanol/air (Koa) model:  0.993 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  90.3278 E-12 cm3/molecule-sec
          Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.421 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    48.600002 E-17 cm3/molecule-sec
          Half-Life =     0.024 Days (at 7E11 mol/cm3)
          Half-Life =     33.956 Min
       Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5.129E+004
          Log Koc:  4.710 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.229E+000  L/mol-sec
      Kb Half-Life at pH 8:       3.598  days   
      Kb Half-Life at pH 7:      35.982  days   
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.562 (BCF = 364.7)
           log Kow used: 5.33 (estimated)
     Volatilization from Water:
        Henry LC:  7.69E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.461E+006  hours   (6.089E+004 days)
        Half-Life from Model Lake : 1.594E+007  hours   (6.642E+005 days)
     Removal In Wastewater Treatment:
        Total removal:              85.72  percent
        Total biodegradation:        0.73  percent
        Total sludge adsorption:    84.99  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       0.0124          0.472        1000       
       Water     8.59            900          1000       
       Soil      52.1            1.8e+003     1000       
       Sediment  39.3            8.1e+003     0          
         Persistence Time: 1.73e+003 hr

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