ChemSpider 2D Image | 6-(3,4-Dimethoxy-phenyl)-8-ethoxy-1,3-dimethyl-cyclohepta[c]furan-4-one | C21H22O5

6-(3,4-Dimethoxy-phenyl)-8-ethoxy-1,3-dimethyl-cyclohepta[c]furan-4-one

  • Molecular FormulaC21H22O5
  • Average mass354.396 Da
  • Monoisotopic mass354.146729 Da
  • ChemSpider ID945299

More details:

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

4H-Cyclohepta[c]furan-4-one, 6-(3,4-dimethoxyphenyl)-8-ethoxy-1,3-dimethyl- [ACD/Index Name]
6-(3,4-Dimethoxyphenyl)-8-ethoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-on [German] [ACD/IUPAC Name]
6-(3,4-Dimethoxyphenyl)-8-ethoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-one [ACD/IUPAC Name]
6-(3,4-Diméthoxyphényl)-8-éthoxy-1,3-diméthyl-4H-cyclohepta[c]furan-4-one [French] [ACD/IUPAC Name]
6-(3,4-Dimethoxy-phenyl)-8-ethoxy-1,3-dimethyl-cyclohepta[c]furan-4-one
332059-02-6 [RN]
5469-82-9 [RN]
6-(3,4-dimethoxyphenyl)-4-ethoxy-1,3-dimethylcyclohepta[c]furan-8-one

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

BAS 00874304 [DBID]
BIM-0013567.P001 [DBID]
CBMicro_013618 [DBID]
ZINC00842903 [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: 557.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 290.7±30.1 °C
    Index of Refraction: 1.581
    Molar Refractivity: 97.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.86
    ACD/LogD (pH 5.5): 3.93
    ACD/BCF (pH 5.5): 567.61
    ACD/KOC (pH 5.5): 3257.99
    ACD/LogD (pH 7.4): 3.93
    ACD/BCF (pH 7.4): 567.61
    ACD/KOC (pH 7.4): 3257.99
    Polar Surface Area: 58 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 47.6±5.0 dyne/cm
    Molar Volume: 292.7±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.37E-009  (Modified Grain method)
    Subcooled liquid VP: 3.58E-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):  0.6442
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34942 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 :   3.12E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.611E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -8.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6115
   Biowin2 (Non-Linear Model)     :   0.4365
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1189  (months      )
   Biowin4 (Primary Survey Model) :   3.3216  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3381
   Biowin6 (MITI Non-Linear Model):   0.0566
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8466
 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):  4.77E-005 Pa (3.58E-007 mm Hg)
  Log Koa (Koawin est  ): 13.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0628 
       Octanol/air (Koa) model:  8.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.694 
       Mackay model           :  0.834 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 326.4046 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.594 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): 0.764 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2941
      Log Koc:  3.468 

 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 = 2.027 (BCF = 106.5)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.533E+007  hours   (1.472E+006 days)
    Half-Life from Model Lake : 3.854E+008  hours   (1.606E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       0.000375        0.0445       1000       
   Water     8.65            1.44e+003    1000       
   Soil      79.8            2.88e+003    1000       
   Sediment  11.5            1.3e+004     0          
     Persistence Time: 2.58e+003 hr

    Click to predict properties on the Chemicalize site


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