ChemSpider 2D Image | (3alpha,5alpha,9xi)-3-Hydroxycholest-8(14)-en-15-one | C27H44O2

(3α,5α,9ξ)-3-Hydroxycholest-8(14)-en-15-one

  • Molecular FormulaC27H44O2
  • Average mass400.637 Da
  • Monoisotopic mass400.334137 Da
  • ChemSpider ID17467216

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(3α,5α,9ξ)-3-Hydroxycholest-8(14)-en-15-on [German] [ACD/IUPAC Name]
(3α,5α,9ξ)-3-Hydroxycholest-8(14)-en-15-one [ACD/IUPAC Name]
(3α,5α,9ξ)-3-Hydroxycholest-8(14)-én-15-one [French] [ACD/IUPAC Name]
Cholest-8(14)-en-15-one, 3-hydroxy-, (3α,5α,9ξ)- [ACD/Index Name]
(3R,5S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 516.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.0 mmHg at 25°C
    Enthalpy of Vaporization: 90.7±6.0 kJ/mol
    Flash Point: 218.2±22.7 °C
    Index of Refraction: 1.531
    Molar Refractivity: 119.9±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 7.31
    ACD/LogD (pH 5.5): 6.71
    ACD/BCF (pH 5.5): 73895.91
    ACD/KOC (pH 5.5): 106301.37
    ACD/LogD (pH 7.4): 6.71
    ACD/BCF (pH 7.4): 73895.91
    ACD/KOC (pH 7.4): 106301.37
    Polar Surface Area: 37 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 40.3±5.0 dyne/cm
    Molar Volume: 387.5±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) =  7.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-011  (Modified Grain method)
    Subcooled liquid VP: 1.77E-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):  0.008365
       log Kow used: 7.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016273 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 :   4.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.796E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.11  (KowWin est)
  Log Kaw used:  -5.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.894
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3545
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0270  (months      )
   Biowin4 (Primary Survey Model) :   3.0700  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1909
   Biowin6 (MITI Non-Linear Model):   0.0209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5454
 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):  2.36E-007 Pa (1.77E-009 mm Hg)
  Log Koa (Koawin est  ): 12.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.7 
       Octanol/air (Koa) model:  1.92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.8588 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.892 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.324E+005
      Log Koc:  5.122 

 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 = 4.663 (BCF = 4.604e+004)
       log Kow used: 7.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.915E+004  hours   (1215 days)
    Half-Life from Model Lake : 3.182E+005  hours   (1.326E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       0.0117          1.21         1000       
   Water     1.52            1.44e+003    1000       
   Soil      31.1            2.88e+003    1000       
   Sediment  67.4            1.3e+004     0          
     Persistence Time: 4.65e+003 hr

    Click to predict properties on the Chemicalize site


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