ChemSpider 2D Image | 14-Hydroxyabieta-6,8,13-triene-11,12-dione | C20H26O3

14-Hydroxyabieta-6,8,13-triene-11,12-dione

  • Molecular FormulaC20H26O3
  • Average mass314.419 Da
  • Monoisotopic mass314.188202 Da
  • ChemSpider ID2032939

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

14-Hydroxyabieta-6,8,13-trien-11,12-dion [German] [ACD/IUPAC Name]
14-Hydroxyabieta-6,8,13-triene-11,12-dione [ACD/IUPAC Name]
14-Hydroxyabiéta-6,8,13-triène-11,12-dione [French] [ACD/IUPAC Name]
3,4-Phenanthrenedione, 4b,5,6,7,8,8a-hexahydro-1-hydroxy-4b,8,8-trimethyl-2-(1-methylethyl)-, (4bS,8aS)- [ACD/Index Name]
(4BS,8AS)-1-HYDROXY-2-ISOPROPYL-4B,8,8-TRIMETHYL-5,6,7,8A-TETRAHYDROPHENANTHRENE-3,4-DIONE
(4BS,8AS)-1-HYDROXY-4B,8,8-TRIMETHYL-2-(PROPAN-2-YL)-3,4,4B,5,6,7,8,8A-OCTAHYDROPHENANTHRENE-3,4-DIONE
(4BS,8AS)-1-HYDROXY-4B,8,8-TRIMETHYL-2-PROPAN-2-YL-5,6,7,8A-TETRAHYDRO PHENANTHRENE-3,4-DIONE
1,4-Phenanthrenedione, 4b,5,6,7,8,8a-hexahydro-3-hydroxy-4b,8,8-trimethyl-2-(1-methylethyl)-, (4bS-trans)-
12-Hydroxy-abieta-6,8,12-trien-11,14-dione
6,7-dehydroroyleanone
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 433.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 79.6±6.0 kJ/mol
Flash Point: 230.0±25.2 °C
Index of Refraction: 1.564
Molar Refractivity: 89.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 312.34
ACD/KOC (pH 5.5): 1075.66
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 5.39
ACD/KOC (pH 7.4): 18.56
Polar Surface Area: 54 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 44.3±5.0 dyne/cm
Molar Volume: 273.9±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-010  (Modified Grain method)
    Subcooled liquid VP: 8.92E-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):  0.5571
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.056043 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.64E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.352E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -8.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3887
   Biowin2 (Non-Linear Model)     :   0.0222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2401  (months      )
   Biowin4 (Primary Survey Model) :   3.2167  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1085
   Biowin6 (MITI Non-Linear Model):   0.0161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7310
 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):  1.19E-006 Pa (8.92E-009 mm Hg)
  Log Koa (Koawin est  ): 13.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.52 
       Octanol/air (Koa) model:  6.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.5631 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.182 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.402500 E-17 cm3/molecule-sec
      Half-Life =     0.179 Days (at 7E11 mol/cm3)
      Half-Life =      4.296 Hrs
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  147.3
      Log Koc:  2.168 

 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 = 3.140 (BCF = 1379)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  9.64E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.077E+007  hours   (4.487E+005 days)
    Half-Life from Model Lake : 1.175E+008  hours   (4.895E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.0184          1.53         1000       
   Water     7.78            1.44e+003    1000       
   Soil      69              2.88e+003    1000       
   Sediment  23.2            1.3e+004     0          
     Persistence Time: 2.61e+003 hr

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