ChemSpider 2D Image | (5S,8R,9S,10S,12R,13S,14S,17S)-12-hydroxy-17-[(2R)-2-{(1R,3R)-1-hydroxy-3-[(1R,2R)-2-methylcyclopropyl]butyl}oxiran-2-yl]-10,13-dimethylhexadecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name) | C29H46O4

(5S,8R,9S,10S,12R,13S,14S,17S)-12-hydroxy-17-[(2R)-2-{(1R,3R)-1-hydroxy-3-[(1R,2R)-2-methylcyclopropyl]butyl}oxiran-2-yl]-10,13-dimethylhexadecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)

  • Molecular FormulaC29H46O4
  • Average mass458.673 Da
  • Monoisotopic mass458.339600 Da
  • ChemSpider ID9125803

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(5S,8R,9S,10S,12R,13S,14S,17S)-12-Hydroxy-17-[(2R)-2-{(1R,3R)-1-hydroxy-3-[(1R,2R)-2-methylcyclopropyl]butyl}-2-oxiranyl]-10,13-dimethylhexadecahydro-3H-cyclopenta[a]phenanthren-3-on (non-preferred na me) [German] [ACD/IUPAC Name]
(5S,8R,9S,10S,12R,13S,14S,17S)-12-Hydroxy-17-[(2R)-2-{(1R,3R)-1-hydroxy-3-[(1R,2R)-2-methylcyclopropyl]butyl}-2-oxiranyl]-10,13-dimethylhexadecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred n ame) [ACD/IUPAC Name]
(5S,8R,9S,10S,12R,13S,14S,17S)-12-Hydroxy-17-[(2R)-2-{(1R,3R)-1-hydroxy-3-[(1R,2R)-2-méthylcyclopropyl]butyl}-2-oxiranyl]-10,13-diméthylhexadécahydro-3H-cyclopenta[a]phénanthrén-3-one (non-preferred n ame) [French] [ACD/IUPAC Name]
(5S,8R,9S,10S,12R,13S,14S,17S)-12-hydroxy-17-[(2R)-2-{(1R,3R)-1-hydroxy-3-[(1R,2R)-2-methylcyclopropyl]butyl}oxiran-2-yl]-10,13-dimethylhexadecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)
(S)-12-Hydroxy-17-{2-[(R)-1-hydroxy-3-(2-methyl-cyclopropyl)-butyl]-oxiranyl}-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-one
aragusterol A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 579.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.5±6.0 kJ/mol
Flash Point: 184.5±22.2 °C
Index of Refraction: 1.561
Molar Refractivity: 128.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 1542.21
ACD/KOC (pH 5.5): 6663.01
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 1542.21
ACD/KOC (pH 7.4): 6663.01
Polar Surface Area: 70 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 397.4±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) =  5.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-014  (Modified Grain method)
    Subcooled liquid VP: 5.04E-012 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):  0.01438
       log Kow used: 5.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.308 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-012  atm-m3/mole
   Group Method:   1.90E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.389E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.81  (KowWin est)
  Log Kaw used:  -10.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.866
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0457
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8380  (months      )
   Biowin4 (Primary Survey Model) :   2.9526  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2384
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0588
 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):  6.72E-010 Pa (5.04E-012 mm Hg)
  Log Koa (Koawin est  ): 15.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46E+003 
       Octanol/air (Koa) model:  1.8E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.1619 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.507 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2356
      Log Koc:  3.372 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  8.306E-003  L/mol-sec
  Ka Half-Life at pH 7:      26.442  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.773 (BCF = 5923)
       log Kow used: 5.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.832E+008  hours   (2.43E+007 days)
    Half-Life from Model Lake : 6.362E+009  hours   (2.651E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.15  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.38  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       0.0336          3.01         1000       
   Water     3.63            1.44e+003    1000       
   Soil      42.5            2.88e+003    1000       
   Sediment  53.8            1.3e+004     0          
     Persistence Time: 3.62e+003 hr

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