ChemSpider 2D Image | Ethyl 2-{[(2Z)-2-(2,3-dimethoxybenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}propanoate | C22H22O7

Ethyl 2-{[(2Z)-2-(2,3-dimethoxybenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}propanoate

  • Molecular FormulaC22H22O7
  • Average mass398.406 Da
  • Monoisotopic mass398.136566 Da
  • ChemSpider ID4868648
  • Double-bond stereo - Double-bond stereo


More details:






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

2-{[(2Z)-2-(2,3-Diméthoxybenzylidène)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}propanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-{[(2Z)-2-(2,3-dimethoxybenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}propanoate [ACD/IUPAC Name]
Ethyl-2-{[(2Z)-2-(2,3-dimethoxybenzyliden)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-[[(2Z)-2-[(2,3-dimethoxyphenyl)methylene]-2,3-dihydro-3-oxo-6-benzofuranyl]oxy]-, ethyl ester [ACD/Index Name]
(Z)-ethyl 2-((2-(2,3-dimethoxybenzylidene)-3-oxo-2,3-dihydrobenzofuran-6-yl)oxy)propanoate
2-[2-(2,3-Dimethoxy-benzylidene)-3-oxo-2,3-dihydro-benzofuran-6-yloxy]-propionic acid ethyl ester
620546-68-1 [RN]
AC1O35QU
AKOS002223915
AKOS016089869
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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: 553.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.4±3.0 kJ/mol
    Flash Point: 240.9±30.2 °C
    Index of Refraction: 1.590
    Molar Refractivity: 106.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 3.50
    ACD/BCF (pH 5.5): 270.86
    ACD/KOC (pH 5.5): 1918.54
    ACD/LogD (pH 7.4): 3.50
    ACD/BCF (pH 7.4): 270.86
    ACD/KOC (pH 7.4): 1918.54
    Polar Surface Area: 80 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 315.7±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) =  3.68
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  496.37  (Adapted Stein & Brown method)
        Melting Pt (deg C):  210.90  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.59E-010  (Modified Grain method)
        Subcooled liquid VP: 3.39E-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):  2.24
           log Kow used: 3.68 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.09524 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Vinyl/Allyl Ketones
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.57E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.402E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.68  (KowWin est)
      Log Kaw used:  -10.193  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.873
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2665
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2040  (months      )
       Biowin4 (Primary Survey Model) :   3.7881  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8251
       Biowin6 (MITI Non-Linear Model):   0.6794
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2239
     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):  4.52E-006 Pa (3.39E-008 mm Hg)
      Log Koa (Koawin est  ): 13.873
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.664 
           Octanol/air (Koa) model:  18.3 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.96 
           Mackay model           :  0.982 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 237.5717 E-12 cm3/molecule-sec
          Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.540 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
          Half-Life =     0.109 Days (at 7E11 mol/cm3)
          Half-Life =      2.619 Hrs
       Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.631E+004
          Log Koc:  4.212 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.196E-001  L/mol-sec
      Kb Half-Life at pH 8:      67.063  days   
      Kb Half-Life at pH 7:       1.836  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.296 (BCF = 19.78)
           log Kow used: 3.68 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.57E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.444E+008  hours   (3.102E+007 days)
        Half-Life from Model Lake :  8.12E+009  hours   (3.383E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              17.82  percent
        Total biodegradation:        0.22  percent
        Total sludge adsorption:    17.59  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       0.000276        0.765        1000       
       Water     8.97            1.44e+003    1000       
       Soil      89.8            2.88e+003    1000       
       Sediment  1.22            1.3e+004     0          
         Persistence Time: 2.84e+003 hr
    
    
    
    
                        

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