ChemSpider 2D Image | 7-Oxoroyleanone | C20H26O4

7-Oxoroyleanone

  • Molecular FormulaC20H26O4
  • Average mass330.418 Da
  • Monoisotopic mass330.183105 Da
  • ChemSpider ID10219251

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1,4,10(4bH)-Phenanthrenetrione, 5,6,7,8,8a,9-hexahydro-3-hydroxy-4b,8,8-trimethyl-2-(1-methylethyl)-, (4bS,8aS)- [ACD/Index Name]
12-Hydroxyabieta-8,12-dien-7,11,14-trion [German] [ACD/IUPAC Name]
12-Hydroxyabieta-8,12-diene-7,11,14-trione [ACD/IUPAC Name]
12-Hydroxyabiéta-8,12-diène-7,11,14-trione [French] [ACD/IUPAC Name]
7-Oxoroyleanone
(4bS,8aS)-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthrene-3,4,10-trione
(4bS,8aS)-3-hydroxy-2-isopropyl-4b,8,8-trimethyl-5,6,7,8,8a,9-hexahydrophenanthrene-1,4,10(4bH)-trione
12-hydroxyabieta-8,12-diene-7,11,14-trione (en)
57685-32-2 [RN]
7-Ketoroyleanone
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 460.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 83.1±6.0 kJ/mol
    Flash Point: 246.2±25.2 °C
    Index of Refraction: 1.557
    Molar Refractivity: 89.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.65
    ACD/LogD (pH 5.5): 3.55
    ACD/BCF (pH 5.5): 164.78
    ACD/KOC (pH 5.5): 680.58
    ACD/LogD (pH 7.4): 1.78
    ACD/BCF (pH 7.4): 2.84
    ACD/KOC (pH 7.4): 11.74
    Polar Surface Area: 71 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 46.4±5.0 dyne/cm
    Molar Volume: 277.5±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-011  (Modified Grain method)
    Subcooled liquid VP: 1.03E-009 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):  0.7899
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016015 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Quinone/Hydroquinone
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.19E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.816E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -9.673  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4016
   Biowin2 (Non-Linear Model)     :   0.0046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1373  (months      )
   Biowin4 (Primary Survey Model) :   3.1269  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4214
   Biowin6 (MITI Non-Linear Model):   0.1305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8796
 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):  1.37E-007 Pa (1.03E-009 mm Hg)
  Log Koa (Koawin est  ): 14.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.8 
       Octanol/air (Koa) model:  57.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.0663 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.848 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  294.1
      Log Koc:  2.468 

 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 = 2.917 (BCF = 826.8)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.19E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.051E+008  hours   (8.544E+006 days)
    Half-Life from Model Lake : 2.237E+009  hours   (9.321E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       0.0192          4.48         1000       
   Water     7.85            1.44e+003    1000       
   Soil      79.9            2.88e+003    1000       
   Sediment  12.3            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


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