ChemSpider 2D Image | Ganaxolone | C22H36O2

Ganaxolone

  • Molecular FormulaC22H36O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5293511
  • defined stereocentres - 8 of 8 defined stereocentres


More details:



Featured data source



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

(3a,5a)-3-Hydroxy-3-methylpregnan-20-one
(3α,5α)-3-Hydroxy-3-methylpregnan-20-on [German] [ACD/IUPAC Name]
(3α,5α)-3-Hydroxy-3-methylpregnan-20-one [ACD/IUPAC Name]
(3α,5α)-3-Hydroxy-3-méthylprégnan-20-one [French] [ACD/IUPAC Name]
38398-32-2 [RN]
Ganaxolone [INN] [Wiki]
Pregnan-20-one, 3-hydroxy-3-methyl-, (3α,5α)- [ACD/Index Name]
(3a,5a)-3-Hydroxy-3-methyl-pregnan-20-one
1-((3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
3α-hydroxy-3β-methyl-5α-pregnan-20-one

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

CCD 1042 [DBID]
CCD-1042 [DBID]
G7795_SIGMA [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-008  (Modified Grain method)
    Subcooled liquid VP: 2.43E-007 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):  4.221
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.842 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-008  atm-m3/mole
   Group Method:   2.81E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.316E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -6.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0443
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8055  (months      )
   Biowin4 (Primary Survey Model) :   2.8854  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2849
   Biowin6 (MITI Non-Linear Model):   0.0298
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7597
 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):  3.24E-005 Pa (2.43E-007 mm Hg)
  Log Koa (Koawin est  ): 10.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0926 
       Octanol/air (Koa) model:  0.0108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.77 
       Mackay model           :  0.881 
       Octanol/air (Koa) model:  0.464 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.2109 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.645 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.825 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6271
      Log Koc:  3.797 

 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 = 2.710 (BCF = 512.4)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.799E+006  hours   (1.583E+005 days)
    Half-Life from Model Lake : 4.145E+007  hours   (1.727E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.006           7.29         1000       
   Water     7.97            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  6.68            1.3e+004     0          
     Persistence Time: 2.99e+003 hr




                    

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