ChemSpider 2D Image | (3beta)-3,16-Dihydroxypimar-8(14)-en-15-one | C20H32O3

(3β)-3,16-Dihydroxypimar-8(14)-en-15-one

  • Molecular FormulaC20H32O3
  • Average mass320.466 Da
  • Monoisotopic mass320.235138 Da
  • ChemSpider ID558177
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(2S,5R,6R,10S,13R)-2-hydroxy-14-oxo-9,19-didehydro-5,6,7,8,9,10,11,12,13,14-decahydro-5,10:13,19-dicycloretinol
(3β)-3,16-Dihydroxypimar-8(14)-en-15-on [German] [ACD/IUPAC Name]
(3β)-3,16-Dihydroxypimar-8(14)-en-15-one [ACD/IUPAC Name]
(3β)-3,16-Dihydroxypimar-8(14)-én-15-one [French] [ACD/IUPAC Name]
Ethanone, 1-[(2R,4aS,4bR,7S,8aR)-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydro-7-hydroxy-2,4b,8,8-tetramethyl-2-phenanthrenyl]-2-hydroxy- [ACD/Index Name]
lonchophylloid B

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 449.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 81.7±6.0 kJ/mol
Flash Point: 239.6±25.2 °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: 4.15
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 1118.74
ACD/KOC (pH 5.5): 5295.19
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 1118.74
ACD/KOC (pH 7.4): 5295.17
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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-010  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  2.991
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3329 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.401E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -3.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.986
      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)    :   0.6145
   Biowin6 (MITI Non-Linear Model):   0.2458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2605
 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):  1.97E-006 Pa (1.48E-008 mm Hg)
  Log Koa (Koawin est  ): 7.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52 
       Octanol/air (Koa) model:  2.38E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.0019 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.7631 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.081 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): 0.987 (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 = 2.449 (BCF = 281.4)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      338.8  hours   (14.12 days)
    Half-Life from Model Lake :       3847  hours   (160.3 days)

 Removal In Wastewater Treatment:
    Total removal:              34.43  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.96  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0358          1.37         1000       
   Water     12.6            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  4.71            1.3e+004     0          
     Persistence Time: 1.74e+003 hr




                    

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