ChemSpider 2D Image | 8-Ethoxy-1,3-dimethyl-6-(3,4,5-trimethoxy-phenyl)-cyclohepta[c]furan-4-one | C22H24O6

8-Ethoxy-1,3-dimethyl-6-(3,4,5-trimethoxy-phenyl)-cyclohepta[c]furan-4-one

  • Molecular FormulaC22H24O6
  • Average mass384.422 Da
  • Monoisotopic mass384.157288 Da
  • ChemSpider ID973787

More details:

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

8-Ethoxy-1,3-dimethyl-6-(3,4,5-trimethoxy-phenyl)-cyclohepta[c]furan-4-one
374759-30-5 [RN]
4-ethoxy-1,3-dimethyl-6-(3,4,5-trimethoxyphenyl)cyclohepta[c]furan-8-one
8-ethoxy-1,3-dimethyl-6-(3,4,5-trimethoxyphenyl)-4H-cyclohepta[c]furan-4-one
8-ETHOXY-1,3-DIMETHYL-6-(3,4,5-TRIMETHOXYPHENYL)CYCLOHEPTA[C]FURAN-4-ONE
AGN-PC-0K16F9
AKOS000562306
MCULE-4471209589
MolPort-000-713-125
Oprea1_458681
More...

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

BAS 03016771 [DBID]
EU-0042556 [DBID]
ZINC00892069 [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: 584.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.4±3.0 kJ/mol
    Flash Point: 307.5±30.1 °C
    Index of Refraction: 1.575
    Molar Refractivity: 103.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.62
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 371.40
    ACD/KOC (pH 5.5): 2404.91
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 371.40
    ACD/KOC (pH 7.4): 2404.91
    Polar Surface Area: 67 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 48.0±5.0 dyne/cm
    Molar Volume: 314.5±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-009  (Modified Grain method)
    Subcooled liquid VP: 9.18E-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):  0.5498
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17835 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 :   1.84E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.113E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -10.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7291
   Biowin2 (Non-Linear Model)     :   0.8273
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9944  (months      )
   Biowin4 (Primary Survey Model) :   3.3554  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4361
   Biowin6 (MITI Non-Linear Model):   0.0788
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6528
 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):  1.22E-005 Pa (9.18E-008 mm Hg)
  Log Koa (Koawin est  ): 14.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.245 
       Octanol/air (Koa) model:  103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.899 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 327.2342 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.534 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): 0.925 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9394
      Log Koc:  3.973 

 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 = 1.924 (BCF = 83.96)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.239E+008  hours   (2.6E+007 days)
    Half-Life from Model Lake : 6.806E+009  hours   (2.836E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.000103        0.0445       1000       
   Water     8.05            1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  7.94            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement