ChemSpider 2D Image | (2Z)-2-(1,3-Benzodioxol-5-ylmethylene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl 3,4,5-trimethoxybenzoate | C26H20O9

(2Z)-2-(1,3-Benzodioxol-5-ylmethylene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl 3,4,5-trimethoxybenzoate

  • Molecular FormulaC26H20O9
  • Average mass476.432 Da
  • Monoisotopic mass476.110718 Da
  • ChemSpider ID1413639

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-(1,3-Benzodioxol-5-ylmethylen)-3-oxo-2,3-dihydro-1-benzofuran-6-yl-3,4,5-trimethoxybenzoat [German] [ACD/IUPAC Name]
(2Z)-2-(1,3-Benzodioxol-5-ylmethylene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl 3,4,5-trimethoxybenzoate [ACD/IUPAC Name]
3,4,5-Triméthoxybenzoate de (2Z)-2-(1,3-benzodioxol-5-ylméthylène)-3-oxo-2,3-dihydro-1-benzofuran-6-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trimethoxy-, (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-2,3-dihydro-3-oxo-6-benzofuranyl ester [ACD/Index Name]
(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl 3,4,5-trimethoxybenzoate
(2Z)-2-[(2H-1,3-benzodioxol-5-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 3,4,5-trimethoxybenzoate
(Z)-2-(benzo[d][1,3]dioxol-5-ylmethylene)-3-oxo-2,3-dihydrobenzofuran-6-yl 3,4,5-trimethoxybenzoate
[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
2-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethylene)-3-oxobenzo[3,4-b]furan-6-yl 3,4,5-trimethoxybenzoate
3,4,5-Trimethoxy-benzoic acid 2-benzo[1,3]dioxol-5-ylmethylene-3-oxo-2,3-dihydro-benzofuran-6-yl ester
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 634.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.7±3.0 kJ/mol
    Flash Point: 272.9±31.5 °C
    Index of Refraction: 1.649
    Molar Refractivity: 124.0±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.21
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 557.54
    ACD/KOC (pH 5.5): 3216.55
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 557.54
    ACD/KOC (pH 7.4): 3216.55
    Polar Surface Area: 99 Å2
    Polarizability: 49.2±0.5 10-24cm3
    Surface Tension: 57.4±3.0 dyne/cm
    Molar Volume: 340.5±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-013  (Modified Grain method)
    Subcooled liquid VP: 1.01E-010 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):  4.557
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44588 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 :   4.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.113E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -11.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5347
   Biowin2 (Non-Linear Model)     :   0.8812
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0142  (months      )
   Biowin4 (Primary Survey Model) :   3.6561  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6269
   Biowin6 (MITI Non-Linear Model):   0.1343
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3164
 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):  1.35E-008 Pa (1.01E-010 mm Hg)
  Log Koa (Koawin est  ): 14.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  223 
       Octanol/air (Koa) model:  83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 342.3098 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.497 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.600000 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.198 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1185
      Log Koc:  3.074 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.468E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.074  days   
  Kb Half-Life at pH 7:      10.742  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.576 (BCF = 3.767)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.14E+010  hours   (1.308E+009 days)
    Half-Life from Model Lake : 3.425E+011  hours   (1.427E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       0.00285         0.608        1000       
   Water     13.1            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  0.186           1.3e+004     0          
     Persistence Time: 2.3e+003 hr

    Click to predict properties on the Chemicalize site


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