ChemSpider 2D Image | (5beta,9beta,10alpha,13alpha,15S)-15,16-Dihydroxypimar-8(14)-en-1-one | C20H32O3

(5β,9β,10α,13α,15S)-15,16-Dihydroxypimar-8(14)-en-1-one

  • Molecular FormulaC20H32O3
  • Average mass320.466 Da
  • Monoisotopic mass320.235138 Da
  • ChemSpider ID9877235

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(5β,9β,10α,13α,15S)-15,16-Dihydroxypimar-8(14)-en-1-on [German] [ACD/IUPAC Name]
(5β,9β,10α,13α,15S)-15,16-Dihydroxypimar-8(14)-en-1-one [ACD/IUPAC Name]
(5β,9β,10α,13α,15S)-15,16-Dihydroxypimar-8(14)-én-1-one [French] [ACD/IUPAC Name]
4(1H)-Phenanthrenone, 7-[(1S)-1,2-dihydroxyethyl]-2,3,4a,4b,5,6,7,9,10,10a-decahydro-1,1,4a,7-tetramethyl-, (4aR,4bR,7S,10aR)- [ACD/Index Name]

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

ent-8(14)-pimarene-1-oxo-15R,16-diol [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: 471.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 84.6±6.0 kJ/mol
Flash Point: 252.7±19.7 °C
Index of Refraction: 1.545
Molar Refractivity: 91.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 271.29
ACD/KOC (pH 5.5): 1920.71
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 271.29
ACD/KOC (pH 7.4): 1920.70
Polar Surface Area: 58 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 44.9±5.0 dyne/cm
Molar Volume: 289.1±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-010  (Modified Grain method)
    Subcooled liquid VP: 9.37E-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):  18.18
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  144.62 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.28E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.915E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -7.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3675
   Biowin2 (Non-Linear Model)     :   0.0072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1521  (months      )
   Biowin4 (Primary Survey Model) :   3.1617  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5514
   Biowin6 (MITI Non-Linear Model):   0.2514
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4658
 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):  1.25E-006 Pa (9.37E-009 mm Hg)
  Log Koa (Koawin est  ): 10.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4 
       Octanol/air (Koa) model:  0.0122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.494 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.9885 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.958 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  99.82
      Log Koc:  1.999 

 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 = 1.743 (BCF = 55.29)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  7.28E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.44E+006  hours   (5.999E+004 days)
    Half-Life from Model Lake : 1.571E+007  hours   (6.544E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       0.0326          1.26         1000       
   Water     14.6            1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  0.552           1.3e+004     0          
     Persistence Time: 1.66e+003 hr

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