ChemSpider 2D Image | (2Z)-2-(3,4-Dimethoxybenzylidene)-5-hydroxy-1-benzofuran-3(2H)-one | C17H14O5

(2Z)-2-(3,4-Dimethoxybenzylidene)-5-hydroxy-1-benzofuran-3(2H)-one

  • Molecular FormulaC17H14O5
  • Average mass298.290 Da
  • Monoisotopic mass298.084137 Da
  • ChemSpider ID793391

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-(3,4-Dimethoxybenzyliden)-5-hydroxy-1-benzofuran-3(2H)-on [German] [ACD/IUPAC Name]
(2Z)-2-(3,4-Dimethoxybenzylidene)-5-hydroxy-1-benzofuran-3(2H)-one [ACD/IUPAC Name]
(2Z)-2-(3,4-Diméthoxybenzylidène)-5-hydroxy-1-benzofuran-3(2H)-one [French] [ACD/IUPAC Name]
3(2H)-Benzofuranone, 2-[(3,4-dimethoxyphenyl)methylene]-5-hydroxy-, (2Z)- [ACD/Index Name]
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-5-hydroxy-1-benzofuran-3-one
(Z)-2-(3,4-dimethoxybenzylidene)-5-hydroxybenzofuran-3(2H)-one
1311272-24-8 [RN]
2-(3,4-Dimethoxy-benzylidene)-5-hydroxy-benzofuran-3-one
2-[(3,4-dimethoxyphenyl)methylene]-5-hydroxybenzo[b]furan-3-one
5-HYDROXY-3',4'-DIMETHOXY AURONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00489365 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 531.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.7±3.0 kJ/mol
    Flash Point: 199.9±23.6 °C
    Index of Refraction: 1.661
    Molar Refractivity: 81.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.61
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 37.99
    ACD/KOC (pH 5.5): 470.21
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 37.29
    ACD/KOC (pH 7.4): 461.54
    Polar Surface Area: 65 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 58.1±3.0 dyne/cm
    Molar Volume: 220.3±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-009  (Modified Grain method)
    Subcooled liquid VP: 1.34E-007 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):  249.1
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.88 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 :   9.31E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.459E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -11.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1239
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3995  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6662  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6487
   Biowin6 (MITI Non-Linear Model):   0.4981
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2537
 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):  1.79E-005 Pa (1.34E-007 mm Hg)
  Log Koa (Koawin est  ): 14.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.168 
       Octanol/air (Koa) model:  30.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.858 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.1974 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.031 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): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5434
      Log Koc:  3.735 

 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 = 0.518 (BCF = 3.297)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  9.31E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.086E+010  hours   (4.526E+008 days)
    Half-Life from Model Lake : 1.185E+011  hours   (4.937E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       6.88e-006       1.59         1000       
   Water     14.6            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.165           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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