ChemSpider 2D Image | 15,18-Dihydroxyabieta-8,11,13-trien-7-one | C20H28O3

15,18-Dihydroxyabieta-8,11,13-trien-7-one

  • Molecular FormulaC20H28O3
  • Average mass316.435 Da
  • Monoisotopic mass316.203857 Da
  • ChemSpider ID2278919

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

15,18-Dihydroxyabieta-8,11,13-trien-7-on [German] [ACD/IUPAC Name]
15,18-Dihydroxyabieta-8,11,13-trien-7-one [ACD/IUPAC Name]
15,18-Dihydroxyabiéta-8,11,13-trién-7-one [French] [ACD/IUPAC Name]
9(1H)-Phenanthrenone, 2,3,4,4a,10,10a-hexahydro-1-(hydroxymethyl)-7-(1-hydroxy-1-methylethyl)-1,4a-dimethyl-, (1R,4aS,10aR)- [ACD/Index Name]
[213329-45-4] [RN]
213329-45-4 [RN]
MFCD20260933

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

AIDS210836 [DBID]
AIDS-210836 [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: 482.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 259.6±23.8 °C
Index of Refraction: 1.549
Molar Refractivity: 90.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 335.83
ACD/KOC (pH 5.5): 2237.69
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 335.83
ACD/KOC (pH 7.4): 2237.69
Polar Surface Area: 58 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 284.2±3.0 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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-010  (Modified Grain method)
    Subcooled liquid VP: 5.19E-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):  2.636
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.965 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.28E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.801E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -8.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.846
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2107
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0010  (months      )
   Biowin4 (Primary Survey Model) :   3.0381  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4195
   Biowin6 (MITI Non-Linear Model):   0.1311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4449
 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):  6.92E-007 Pa (5.19E-009 mm Hg)
  Log Koa (Koawin est  ): 12.846
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34 
       Octanol/air (Koa) model:  1.72 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.9143 E-12 cm3/molecule-sec
      Half-Life =     0.397 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.769 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  95.9
      Log Koc:  1.982 

 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 = 1.030 (BCF = 10.72)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  5.28E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.973E+007  hours   (8.219E+005 days)
    Half-Life from Model Lake : 2.152E+008  hours   (8.966E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.0381          9.54         1000       
   Water     9.01            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  4.18            1.3e+004     0          
     Persistence Time: 2.65e+003 hr

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