ChemSpider 2D Image | 6-(3-Ethoxy-4-hydroxy-phenyl)-8-methoxy-1,3-dimethyl-cyclohepta[c]furan-4-one | C20H20O5

6-(3-Ethoxy-4-hydroxy-phenyl)-8-methoxy-1,3-dimethyl-cyclohepta[c]furan-4-one

  • Molecular FormulaC20H20O5
  • Average mass340.370 Da
  • Monoisotopic mass340.131073 Da
  • ChemSpider ID624307

More details:

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

4H-Cyclohepta[c]furan-4-one, 6-(3-ethoxy-4-hydroxyphenyl)-8-methoxy-1,3-dimethyl- [ACD/Index Name]
6-(3-Ethoxy-4-hydroxyphenyl)-8-methoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-on [German] [ACD/IUPAC Name]
6-(3-Ethoxy-4-hydroxyphenyl)-8-methoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-one [ACD/IUPAC Name]
6-(3-Éthoxy-4-hydroxyphényl)-8-méthoxy-1,3-diméthyl-4H-cyclohepta[c]furan-4-one [French] [ACD/IUPAC Name]
6-(3-Ethoxy-4-hydroxy-phenyl)-8-methoxy-1,3-dimethyl-cyclohepta[c]furan-4-one
374760-28-8 [RN]
6-(3-ethoxy-4-hydroxyphenyl)-4-methoxy-1,3-dimethylcyclohepta[c]furan-8-one
6-(3-ETHOXY-4-HYDROXYPHENYL)-8-METHOXY-1,3-DIMETHYLCYCLOHEPTA[C]FURAN-4-ONE

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

BAS 03016776 [DBID]
ZINC00111995 [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: 579.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.9±3.0 kJ/mol
    Flash Point: 304.0±30.1 °C
    Index of Refraction: 1.608
    Molar Refractivity: 92.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.56
    ACD/LogD (pH 5.5): 3.48
    ACD/BCF (pH 5.5): 257.86
    ACD/KOC (pH 5.5): 1852.15
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 257.55
    ACD/KOC (pH 7.4): 1849.87
    Polar Surface Area: 69 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 53.8±5.0 dyne/cm
    Molar Volume: 267.8±5.0 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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.45E-010  (Modified Grain method)
    Subcooled liquid VP: 2.88E-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):  1.413
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.272 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 :   5.49E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.410E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -11.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6020
   Biowin2 (Non-Linear Model)     :   0.1985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2644  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3044  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2484
   Biowin6 (MITI Non-Linear Model):   0.0369
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8644
 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):  3.84E-006 Pa (2.88E-008 mm Hg)
  Log Koa (Koawin est  ): 15.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.781 
       Octanol/air (Koa) model:  2.34E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 325.7150 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.644 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   583.200012 E-17 cm3/molecule-sec
      Half-Life =     0.002 Days (at 7E11 mol/cm3)
      Half-Life =      2.830 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6691
      Log Koc:  3.825 

 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 = 1.796 (BCF = 62.52)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.968E+010  hours   (8.198E+008 days)
    Half-Life from Model Lake : 2.146E+011  hours   (8.943E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       1.57e-005       0.0445       1000       
   Water     10.4            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  5.31            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

    Click to predict properties on the Chemicalize site


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