ChemSpider 2D Image | (2Z)-6-Hydroxy-7-methyl-2-(3,4,5-trimethoxybenzylidene)-1-benzofuran-3(2H)-one | C19H18O6

(2Z)-6-Hydroxy-7-methyl-2-(3,4,5-trimethoxybenzylidene)-1-benzofuran-3(2H)-one

  • Molecular FormulaC19H18O6
  • Average mass342.343 Da
  • Monoisotopic mass342.110352 Da
  • ChemSpider ID1413686
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-6-Hydroxy-7-methyl-2-(3,4,5-trimethoxybenzyliden)-1-benzofuran-3(2H)-on [German] [ACD/IUPAC Name]
(2Z)-6-Hydroxy-7-methyl-2-(3,4,5-trimethoxybenzylidene)-1-benzofuran-3(2H)-one [ACD/IUPAC Name]
(2Z)-6-Hydroxy-7-méthyl-2-(3,4,5-triméthoxybenzylidène)-1-benzofuran-3(2H)-one [French] [ACD/IUPAC Name]
3(2H)-Benzofuranone, 6-hydroxy-7-methyl-2-[(3,4,5-trimethoxyphenyl)methylene]-, (2Z)- [ACD/Index Name]
(2Z)-6-hydroxy-7-methyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
(Z)-6-hydroxy-7-methyl-2-(3,4,5-trimethoxybenzylidene)benzofuran-3(2H)-one
6-Hydroxy-7-methyl-2-(3,4,5-trimethoxybenzylidene)-1-benzofuran-3(2H)-one [ACD/IUPAC Name]
6-hydroxy-7-methyl-2-[(3,4,5-trimethoxyphenyl)methylene]benzo[b]furan-3-one
859660-89-2 [RN]
c19h18o6

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 566.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 206.0±23.6 °C
Index of Refraction: 1.632
Molar Refractivity: 92.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 131.71
ACD/KOC (pH 5.5): 1143.54
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 96.46
ACD/KOC (pH 7.4): 837.48
Polar Surface Area: 74 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 260.6±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-010  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  60.61
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4912 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.08E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.501E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -12.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2895
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1692  (months      )
   Biowin4 (Primary Survey Model) :   3.6112  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7383
   Biowin6 (MITI Non-Linear Model):   0.5323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1712
 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):  2E-006 Pa (1.5E-008 mm Hg)
  Log Koa (Koawin est  ): 15.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5 
       Octanol/air (Koa) model:  1.22E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.1798 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.550 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.93E+004
      Log Koc:  4.467 

 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 = 0.836 (BCF = 6.861)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.08E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.782E+011  hours   (7.424E+009 days)
    Half-Life from Model Lake : 1.944E+012  hours   (8.099E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       2.45e-006       0.775        1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.32            1.3e+004     0          
     Persistence Time: 2.72e+003 hr




                    

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