ChemSpider 2D Image | (2Z)-6-Hydroxy-2-(3,4,5-trimethoxybenzylidene)-1-benzofuran-3(2H)-one | C18H16O6

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

  • Molecular FormulaC18H16O6
  • Average mass328.316 Da
  • Monoisotopic mass328.094696 Da
  • ChemSpider ID793697

  • Double-bond stereo - Double-bond stereo

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

(2Z)-6-Hydroxy-2-(3,4,5-trimethoxybenzyliden)-1-benzofuran-3(2H)-on [German] [ACD/IUPAC Name]
(2Z)-6-Hydroxy-2-(3,4,5-trimethoxybenzylidene)-1-benzofuran-3(2H)-one [ACD/IUPAC Name]
(2Z)-6-Hydroxy-2-(3,4,5-triméthoxybenzylidène)-1-benzofuran-3(2H)-one [French] [ACD/IUPAC Name]
3(2H)-Benzofuranone, 6-hydroxy-2-[(3,4,5-trimethoxyphenyl)methylene]-, (2Z)- [ACD/Index Name]
(2Z)-6-hydroxy-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
(2Z)-6-hydroxy-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
(Z)-6-hydroxy-2-(3,4,5-trimethoxybenzylidene)benzofuran-3(2H)-one
1613190-06-9 [RN]
24414-58-2 [RN]
6-hydroxy-2-[(3,4,5-trimethoxyphenyl)methylene]benzo[b]furan-3-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00489802 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 552.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.4±3.0 kJ/mol
    Flash Point: 203.5±23.6 °C
    Index of Refraction: 1.641
    Molar Refractivity: 88.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 2.58
    ACD/BCF (pH 5.5): 53.22
    ACD/KOC (pH 5.5): 596.84
    ACD/LogD (pH 7.4): 2.31
    ACD/BCF (pH 7.4): 29.08
    ACD/KOC (pH 7.4): 326.06
    Polar Surface Area: 74 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 55.5±3.0 dyne/cm
    Molar Volume: 244.3±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.83E-010  (Modified Grain method)
    Subcooled liquid VP: 3.09E-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):  215.7
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.44 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 :   5.51E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.673E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -12.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2415
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2750  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7000  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7468
   Biowin6 (MITI Non-Linear Model):   0.5860
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4476
 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):  4.12E-006 Pa (3.09E-008 mm Hg)
  Log Koa (Koawin est  ): 15.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.728 
       Octanol/air (Koa) model:  378 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.0438 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.551 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): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.736E+004
      Log Koc:  4.240 

 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 = 0.415 (BCF = 2.6)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  5.51E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.925E+011  hours   (8.022E+009 days)
    Half-Life from Model Lake :   2.1E+012  hours   (8.752E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       1.74e-006       0.775        1000       
   Water     15.7            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.138           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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