ChemSpider 2D Image | Methasterone | C21H34O2

Methasterone

  • Molecular FormulaC21H34O2
  • Average mass318.493 Da
  • Monoisotopic mass318.255890 Da
  • ChemSpider ID207079

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2α,5α,17β)-17-Hydroxy-2,17-dimethylandrostan-3-on [German] [ACD/IUPAC Name]
(2α,5α,17β)-17-Hydroxy-2,17-dimethylandrostan-3-one [ACD/IUPAC Name]
(2α,5α,17β)-17-Hydroxy-2,17-diméthylandrostan-3-one [French] [ACD/IUPAC Name]
17β-Hydroxy-2α,17-dimethyl-5α-androstan-3-one
3381-88-2 [RN]
Androstan-3-one, 17-hydroxy-2,17-dimethyl-, (2α,5α,17β)- [ACD/Index Name]
GH88DY98MR
Methasterone [Wiki]
(2?,5?,17?)-17-hydroxy-2,17-dimethyl-androstan-3-one
(2R,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C15099 [DBID]
NSC40490 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 423.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±6.0 kJ/mol
    Flash Point: 180.8±21.3 °C
    Index of Refraction: 1.519
    Molar Refractivity: 92.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.78
    ACD/LogD (pH 5.5): 4.43
    ACD/BCF (pH 5.5): 1370.19
    ACD/KOC (pH 5.5): 6122.19
    ACD/LogD (pH 7.4): 4.43
    ACD/BCF (pH 7.4): 1370.19
    ACD/KOC (pH 7.4): 6122.19
    Polar Surface Area: 37 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 36.9±3.0 dyne/cm
    Molar Volume: 306.0±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-008  (Modified Grain method)
    Subcooled liquid VP: 2.7E-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):  13.43
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.866 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-008  atm-m3/mole
   Group Method:   1.99E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.306E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -6.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0510
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8365  (months      )
   Biowin4 (Primary Survey Model) :   2.9057  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3069
   Biowin6 (MITI Non-Linear Model):   0.0350
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6396
 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):  3.6E-005 Pa (2.7E-007 mm Hg)
  Log Koa (Koawin est  ): 10.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0833 
       Octanol/air (Koa) model:  0.00467 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.751 
       Mackay model           :  0.87 
       Octanol/air (Koa) model:  0.272 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.9811 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.293 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.81 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3467
      Log Koc:  3.540 

 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 = 2.331 (BCF = 214.5)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.251E+006  hours   (2.188E+005 days)
    Half-Life from Model Lake : 5.728E+007  hours   (2.387E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.00419         6.59         1000       
   Water     8.69            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.25            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


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