ChemSpider 2D Image | 6-(3,4-dimethoxyphenyl)-4-methoxy-1,3-dimethyl-8-cyclohepta[c]furanone | C20H20O5

6-(3,4-dimethoxyphenyl)-4-methoxy-1,3-dimethyl-8-cyclohepta[c]furanone

  • Molecular FormulaC20H20O5
  • Average mass340.370 Da
  • Monoisotopic mass340.131073 Da
  • ChemSpider ID566702

More details:

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

4H-Cyclohepta[c]furan-4-one, 6-(3,4-dimethoxyphenyl)-8-methoxy-1,3-dimethyl- [ACD/Index Name]
6-(3,4-dimethoxyphenyl)-4-methoxy-1,3-dimethyl-8-cyclohepta[c]furanone
6-(3,4-Dimethoxyphenyl)-8-methoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-on [German] [ACD/IUPAC Name]
6-(3,4-Dimethoxyphenyl)-8-methoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-one [ACD/IUPAC Name]
6-(3,4-Diméthoxyphényl)-8-méthoxy-1,3-diméthyl-4H-cyclohepta[c]furan-4-one [French] [ACD/IUPAC Name]
6-(3,4-Dimethoxy-phenyl)-8-methoxy-1,3-dimethyl-cyclohepta[c]furan-4-one
374759-84-9 [RN]
6-(3,4-dimethoxyphenyl)-4-methoxy-1,3-dimethylcyclohepta[c]furan-8-one
6-(3,4-DIMETHOXYPHENYL)-8-METHOXY-1,3-DIMETHYLCYCLOHEPTA[C]FURAN-4-ONE

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

BAS 03016779 [DBID]
MLS000031468 [DBID]
SMR000011761 [DBID]
ZINC00285885 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 549.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±3.0 kJ/mol
    Flash Point: 286.0±30.1 °C
    Index of Refraction: 1.586
    Molar Refractivity: 92.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 3.61
    ACD/BCF (pH 5.5): 323.58
    ACD/KOC (pH 5.5): 2178.98
    ACD/LogD (pH 7.4): 3.61
    ACD/BCF (pH 7.4): 323.58
    ACD/KOC (pH 7.4): 2178.98
    Polar Surface Area: 58 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 48.2±5.0 dyne/cm
    Molar Volume: 276.6±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-008  (Modified Grain method)
    Subcooled liquid VP: 6.95E-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):  2.056
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1556 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 :   2.35E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.115E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -9.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6181
   Biowin2 (Non-Linear Model)     :   0.4859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1499  (months      )
   Biowin4 (Primary Survey Model) :   3.3419  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3304
   Biowin6 (MITI Non-Linear Model):   0.0553
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8726
 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):  9.27E-005 Pa (6.95E-007 mm Hg)
  Log Koa (Koawin est  ): 13.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0324 
       Octanol/air (Koa) model:  3.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.539 
       Mackay model           :  0.721 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 321.0608 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.986 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): 0.63 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1594
      Log Koc:  3.203 

 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 = 1.649 (BCF = 44.58)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.597E+007  hours   (1.915E+006 days)
    Half-Life from Model Lake : 5.014E+008  hours   (2.089E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       0.00023         0.0445       1000       
   Water     9.18            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  3.87            1.3e+004     0          
     Persistence Time: 2.61e+003 hr

    Click to predict properties on the Chemicalize site


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