ChemSpider 2D Image | 6-[(4-Methylbenzyl)oxy]-2-(2,4,5-trimethoxybenzylidene)-1-benzofuran-3(2H)-one | C26H24O6

6-[(4-Methylbenzyl)oxy]-2-(2,4,5-trimethoxybenzylidene)-1-benzofuran-3(2H)-one

  • Molecular FormulaC26H24O6
  • Average mass432.465 Da
  • Monoisotopic mass432.157288 Da
  • ChemSpider ID4316058

More details:

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

3(2H)-Benzofuranone, 6-[(4-methylphenyl)methoxy]-2-[(2,4,5-trimethoxyphenyl)methylene]- [ACD/Index Name]
6-[(4-Methylbenzyl)oxy]-2-(2,4,5-trimethoxybenzyliden)-1-benzofuran-3(2H)-on [German] [ACD/IUPAC Name]
6-[(4-Methylbenzyl)oxy]-2-(2,4,5-trimethoxybenzylidene)-1-benzofuran-3(2H)-one [ACD/IUPAC Name]
6-[(4-Méthylbenzyl)oxy]-2-(2,4,5-triméthoxybenzylidène)-1-benzofuran-3(2H)-one [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 632.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.5±3.0 kJ/mol
Flash Point: 272.6±31.5 °C
Index of Refraction: 1.622
Molar Refractivity: 122.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2588.94
ACD/KOC (pH 5.5): 9654.03
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2588.94
ACD/KOC (pH 7.4): 9654.03
Polar Surface Area: 63 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 346.8±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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.62E-012  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  0.03363
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00034493 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 :   2.79E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.289E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -10.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2627
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8555  (months      )
   Biowin4 (Primary Survey Model) :   3.5186  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5866
   Biowin6 (MITI Non-Linear Model):   0.2383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2159
 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):  1.92E-007 Pa (1.44E-009 mm Hg)
  Log Koa (Koawin est  ): 16.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.6 
       Octanol/air (Koa) model:  8E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.7372 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.185E+006
      Log Koc:  6.340 

 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 = 2.749 (BCF = 560.9)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.364E+009  hours   (1.818E+008 days)
    Half-Life from Model Lake : 4.761E+010  hours   (1.984E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.35  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       0.000775        0.762        1000       
   Water     3.85            1.44e+003    1000       
   Soil      58.5            2.88e+003    1000       
   Sediment  37.6            1.3e+004     0          
     Persistence Time: 4.3e+003 hr

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