ChemSpider 2D Image | 3beta-hydroxy-9beta-pimara-7,15-dien-19,6beta-olide | C20H28O3

3β-hydroxy-9β-pimara-7,15-dien-19,6β-olide

  • Molecular FormulaC20H28O3
  • Average mass316.435 Da
  • Monoisotopic mass316.203857 Da
  • ChemSpider ID10222316

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3β,6β,9β)-3-Hydroxy-6,18-epoxypimara-7,15-dien-18-on [German] [ACD/IUPAC Name]
(3β,6β,9β)-3-Hydroxy-6,18-epoxypimara-7,15-dien-18-one [ACD/IUPAC Name]
(3β,6β,9β)-3-Hydroxy-6,18-époxypimara-7,15-dién-18-one [French] [ACD/IUPAC Name]
3β-hydroxy-9β-pimara-7,15-dien-19,6β-olide
4H-Phenanthro[10,1-bc]furan-4-one, 8-ethenyl-1,2,3,3a,5a,7,8,9,10,10a,10b,10c-dodecahydro-3-hydroxy-3a,8,10b-trimethyl-, (3S,3aR,5aR,8R,10aR,10bR,10cR)- [ACD/Index Name]
1261198 [Beilstein]
3&β
3&β;-Hydroxy-9&β;-pimara-7,15-dien-19,6&β;-olide
3β-hydroxy-6β,18-epoxy-9β-pimara-7,15-dien-18-one
3β-Hydroxy-9β-pimara-7,15-diene-19,6β-olide
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 461.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.3±6.0 kJ/mol
Flash Point: 186.5±21.5 °C
Index of Refraction: 1.563
Molar Refractivity: 89.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 685.40
ACD/KOC (pH 5.5): 3728.80
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 685.40
ACD/KOC (pH 7.4): 3728.80
Polar Surface Area: 47 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 44.3±5.0 dyne/cm
Molar Volume: 275.0±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-009  (Modified Grain method)
    Subcooled liquid VP: 3.08E-008 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):  35.38
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.77569 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.342E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -6.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3780
   Biowin2 (Non-Linear Model)     :   0.1889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1637  (months      )
   Biowin4 (Primary Survey Model) :   3.2893  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6528
   Biowin6 (MITI Non-Linear Model):   0.2450
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8371
 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):  4.11E-006 Pa (3.08E-008 mm Hg)
  Log Koa (Koawin est  ): 9.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.731 
       Octanol/air (Koa) model:  0.000746 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.0564 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.6044 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.926 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.174999 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.222 Min
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3220
      Log Koc:  3.508 

 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 = 1.963 (BCF = 91.89)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.489E+004  hours   (1871 days)
    Half-Life from Model Lake : 4.899E+005  hours   (2.041E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       0.0138          0.474        1000       
   Water     14.5            1.44e+003    1000       
   Soil      84.4            2.88e+003    1000       
   Sediment  1.12            1.3e+004     0          
     Persistence Time: 1.61e+003 hr

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