ChemSpider 2D Image | (2Z)-3-Oxo-2-(3,4,5-trimethoxybenzylidene)-2,3-dihydro-1-benzofuran-6-yl 2,6-dimethoxybenzoate | C27H24O9

(2Z)-3-Oxo-2-(3,4,5-trimethoxybenzylidene)-2,3-dihydro-1-benzofuran-6-yl 2,6-dimethoxybenzoate

  • Molecular FormulaC27H24O9
  • Average mass492.474 Da
  • Monoisotopic mass492.142029 Da
  • ChemSpider ID1389472

  • 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-2,6-dimethoxybenzoat [German] [ACD/IUPAC Name]
(2Z)-3-Oxo-2-(3,4,5-trimethoxybenzylidene)-2,3-dihydro-1-benzofuran-6-yl 2,6-dimethoxybenzoate [ACD/IUPAC Name]
2,6-Diméthoxybenzoate de (2Z)-3-oxo-2-(3,4,5-triméthoxybenzylidène)-2,3-dihydro-1-benzofuran-6-yle [French] [ACD/IUPAC Name]
Benzoic acid, 2,6-dimethoxy-, (2Z)-2,3-dihydro-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylene]-6-benzofuranyl ester [ACD/Index Name]
(Z)-3-oxo-2-(3,4,5-trimethoxybenzylidene)-2,3-dihydrobenzofuran-6-yl 2,6-dimethoxybenzoate
[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
2,6-Dimethoxy-benzoic acid 3-oxo-2-(3,4,5-trimethoxy-benzylidene)-2,3-dihydro-benzofuran-6-yl ester
3-oxo-2-[(3,4,5-trimethoxyphenyl)methylene]benzo[3,4-b]furan-6-yl 2,6-dimethoxybenzoate
858770-04-4 [RN]
MFCD04145948

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 696.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.0±3.0 kJ/mol
    Flash Point: 296.7±31.5 °C
    Index of Refraction: 1.612
    Molar Refractivity: 131.2±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.83
    ACD/LogD (pH 5.5): 4.20
    ACD/BCF (pH 5.5): 923.59
    ACD/KOC (pH 5.5): 4616.28
    ACD/LogD (pH 7.4): 4.20
    ACD/BCF (pH 7.4): 923.59
    ACD/KOC (pH 7.4): 4616.28
    Polar Surface Area: 99 Å2
    Polarizability: 52.0±0.5 10-24cm3
    Surface Tension: 50.6±3.0 dyne/cm
    Molar Volume: 377.3±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-013  (Modified Grain method)
    Subcooled liquid VP: 7.37E-011 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):  0.1942
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0031943 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 :   4.41E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.774E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -13.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4856
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8799  (months      )
   Biowin4 (Primary Survey Model) :   3.8067  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9538
   Biowin6 (MITI Non-Linear Model):   0.6481
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4493
 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):  9.83E-009 Pa (7.37E-011 mm Hg)
  Log Koa (Koawin est  ): 17.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  305 
       Octanol/air (Koa) model:  2.31E+005 
   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 = 234.5630 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.547 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.118E+006
      Log Koc:  6.048 

 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 = 1.719 (BCF = 52.39)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.946E+012  hours   (1.228E+011 days)
    Half-Life from Model Lake : 3.214E+013  hours   (1.339E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       4.29e-005       0.772        1000       
   Water     8.18            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  4.28            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

    Click to predict properties on the Chemicalize site


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