ChemSpider 2D Image | {[(2Z)-3-Oxo-2-(3,4,5-trimethoxybenzylidene)-2,3-dihydro-1-benzofuran-6-yl]oxy}acetic acid | C20H18O8

{[(2Z)-3-Oxo-2-(3,4,5-trimethoxybenzylidene)-2,3-dihydro-1-benzofuran-6-yl]oxy}acetic acid

  • Molecular FormulaC20H18O8
  • Average mass386.352 Da
  • Monoisotopic mass386.100159 Da
  • ChemSpider ID1402433
  • Double-bond stereo - Double-bond stereo


More details:






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

{[(2Z)-3-Oxo-2-(3,4,5-trimethoxybenzyliden)-2,3-dihydro-1-benzofuran-6-yl]oxy}essigsäure [German] [ACD/IUPAC Name]
{[(2Z)-3-Oxo-2-(3,4,5-trimethoxybenzylidene)-2,3-dihydro-1-benzofuran-6-yl]oxy}acetic acid [ACD/IUPAC Name]
Acetic acid, 2-[[(2Z)-2,3-dihydro-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylene]-6-benzofuranyl]oxy]- [ACD/Index Name]
Acide {[(2Z)-3-oxo-2-(3,4,5-triméthoxybenzylidène)-2,3-dihydro-1-benzofuran-6-yl]oxy}acétique [French] [ACD/IUPAC Name]
((3-oxo-2-(3,4,5-trimethoxybenzylidene)-2,3-dihydro-1-benzofuran-6-yl)oxy)acetic acid
(Z)-2-((3-oxo-2-(3,4,5-trimethoxybenzylidene)-2,3-dihydrobenzofuran-6-yl)oxy)acetic acid
{3-Oxo-2-[1-(3,4,5-trimethoxy-phenyl)-meth-(Z)-ylidene]-2,3-dihydro-benzofuran-6-yloxy}-acetic acid
2-((3-oxo-2-(3,4,5-trimethoxybenzylidene)-2,3-dihydrobenzofuran-6-yl)oxy)acetic acid
2-[[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetic acid
2-{[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 616.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.1±3.0 kJ/mol
    Flash Point: 220.6±25.0 °C
    Index of Refraction: 1.623
    Molar Refractivity: 99.1±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.24
    ACD/LogD (pH 5.5): -0.72
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.91
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 101 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 281.0±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) =  2.35
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  536.87  (Adapted Stein & Brown method)
        Melting Pt (deg C):  229.82  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.99E-011  (Modified Grain method)
        Subcooled liquid VP: 3.16E-009 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):  90.1
           log Kow used: 2.35 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.5953 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ketones-acid
           Vinyl/Allyl Ethers-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.65E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.123E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.35  (KowWin est)
      Log Kaw used:  -14.171  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.521
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.3027
       Biowin2 (Non-Linear Model)     :   0.9999
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3969  (weeks-months)
       Biowin4 (Primary Survey Model) :   4.0393  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.9357
       Biowin6 (MITI Non-Linear Model):   0.7447
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7576
     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):  4.21E-007 Pa (3.16E-009 mm Hg)
      Log Koa (Koawin est  ): 16.521
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  7.12 
           Octanol/air (Koa) model:  8.15E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.996 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 237.6969 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): 0.997 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3128
          Log Koc:  3.495 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 2.35 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.65E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.975E+012  hours   (2.906E+011 days)
        Half-Life from Model Lake : 7.609E+013  hours   (3.17E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.73  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.64  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       6.06e-007       0.765        1000       
       Water     17.7            900          1000       
       Soil      82.2            1.8e+003     1000       
       Sediment  0.112           8.1e+003     0          
         Persistence Time: 1.59e+003 hr
    
    
    
    
                        

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