ChemSpider 2D Image | ROYLEANONE | C20H28O3

ROYLEANONE

  • Molecular FormulaC20H28O3
  • Average mass316.435 Da
  • Monoisotopic mass316.203857 Da
  • ChemSpider ID10356704

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1,4-Phenanthrenedione, 4b,5,6,7,8,8a,9,10-octahydro-3-hydroxy-4b,8,8-trimethyl-2-(1-methylethyl)-, (4bS,8aS)- [ACD/Index Name]
12-Hydroxyabieta-8,12-dien-11,14-dion [German] [ACD/IUPAC Name]
12-Hydroxyabieta-8,12-diene-11,14-dione [ACD/IUPAC Name]
12-Hydroxyabiéta-8,12-diène-11,14-dione [French] [ACD/IUPAC Name]
6812-87-9 [RN]
7α-12-Hydroxy-8,12-abietadiene-11,14-dione
ROYLEANONE
(+)-Royleanone
(4bS,8aS)-3-hydroxy-2-isopropyl-4b,8,8-trimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-1,4-dione
(4bS,8aS)-3-hydroxy-4b,8,8-trimethyl-2-(propan-2-yl)-1,4,4b,5,6,7,8,8a,9,10-decahydrophenanthrene-1,4-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

901618Q8AX [DBID]
UNII:901618Q8AX [DBID]
UNII-901618Q8AX [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 426.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±6.0 kJ/mol
    Flash Point: 225.8±25.2 °C
    Index of Refraction: 1.548
    Molar Refractivity: 89.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 6.18
    ACD/LogD (pH 5.5): 4.37
    ACD/BCF (pH 5.5): 697.01
    ACD/KOC (pH 5.5): 1910.76
    ACD/LogD (pH 7.4): 2.61
    ACD/BCF (pH 7.4): 12.02
    ACD/KOC (pH 7.4): 32.96
    Polar Surface Area: 54 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 43.1±5.0 dyne/cm
    Molar Volume: 280.6±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-010  (Modified Grain method)
    Subcooled liquid VP: 9.91E-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):  0.8056
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0055536 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.065E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -5.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4014
   Biowin2 (Non-Linear Model)     :   0.0088
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1906  (months      )
   Biowin4 (Primary Survey Model) :   3.1693  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3650
   Biowin6 (MITI Non-Linear Model):   0.1101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6077
 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):  1.32E-006 Pa (9.91E-009 mm Hg)
  Log Koa (Koawin est  ): 10.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27 
       Octanol/air (Koa) model:  0.0145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.537 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.0556 E-12 cm3/molecule-sec
      Half-Life =     0.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.373 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.9
      Log Koc:  2.097 

 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 = 2.985 (BCF = 965)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.084E+004  hours   (1702 days)
    Half-Life from Model Lake : 4.457E+005  hours   (1.857E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       0.0314          1.46         1000       
   Water     10.1            1.44e+003    1000       
   Soil      70.7            2.88e+003    1000       
   Sediment  19.3            1.3e+004     0          
     Persistence Time: 2.06e+003 hr

    Click to predict properties on the Chemicalize site


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