ChemSpider 2D Image | (3beta,5xi)-3-Hydroxylanost-8-en-24-one | C30H50O2

(3β,5ξ)-3-Hydroxylanost-8-en-24-one

  • Molecular FormulaC30H50O2
  • Average mass442.717 Da
  • Monoisotopic mass442.381073 Da
  • ChemSpider ID117801
  • defined stereocentres - 6 of 7 defined stereocentres


More details:






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

(3β,5ξ)-3-Hydroxylanost-8-en-24-on [German] [ACD/IUPAC Name]
(3β,5ξ)-3-Hydroxylanost-8-en-24-one [ACD/IUPAC Name]
(3β,5ξ)-3-Hydroxylanost-8-én-24-one [French] [ACD/IUPAC Name]
Lanost-8-en-24-one, 3-hydroxy-, (3β,5ξ)- [ACD/Index Name]
(6R)-6-((3S,10S,13R,14R,17R)-3-Hydroxy-4,4,10,13,14-pentamethyl-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptan-3-one
24-Ketolanosterol
3-Hydroxylanost-8-en-24-one (3β)-
80799-31-1 [RN]
Lanost-8-en-24-one, 3-hydroxy-, (3β)- [ACD/Index Name]
Lanost-8-en-3-ol-24-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: 522.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.5±6.0 kJ/mol
Flash Point: 220.6±22.7 °C
Index of Refraction: 1.526
Molar Refractivity: 133.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.81
ACD/LogD (pH 5.5): 8.02
ACD/BCF (pH 5.5): 738176.56
ACD/KOC (pH 5.5): 552076.38
ACD/LogD (pH 7.4): 8.02
ACD/BCF (pH 7.4): 738176.56
ACD/KOC (pH 7.4): 552076.38
Polar Surface Area: 37 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 39.2±5.0 dyne/cm
Molar Volume: 436.1±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) =  8.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-011  (Modified Grain method)
    Subcooled liquid VP: 9.35E-010 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):  0.000155
       log Kow used: 8.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0003812 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.773E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.83  (KowWin est)
  Log Kaw used:  -5.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0334
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5098  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7025  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1403
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5180
 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-007 Pa (9.35E-010 mm Hg)
  Log Koa (Koawin est  ): 13.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.1 
       Octanol/air (Koa) model:  23.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.8882 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.868 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.235E+005
      Log Koc:  5.719 

 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 = 2.306 (BCF = 202.5)
       log Kow used: 8.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7002  hours   (291.7 days)
    Half-Life from Model Lake : 7.656E+004  hours   (3190 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00493         1.18         1000       
   Water     0.742           4.32e+003    1000       
   Soil      40              8.64e+003    1000       
   Sediment  59.2            3.89e+004    0          
     Persistence Time: 1.08e+004 hr




                    

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