ChemSpider 2D Image | drostanolone | C20H32O2

drostanolone

  • Molecular FormulaC20H32O2
  • Average mass304.467 Da
  • Monoisotopic mass304.240234 Da
  • ChemSpider ID5789
  • defined stereocentres - 8 of 8 defined stereocentres


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

(2a,5a,17b)-17-Hydroxy-2-methyl-androstan-3-one
(2α,5α,17β)-17-Hydroxy-2-methylandrostan-3-on [German] [ACD/IUPAC Name]
(2α,5α,17β)-17-Hydroxy-2-methylandrostan-3-one [ACD/IUPAC Name]
(2α,5α,17β)-17-Hydroxy-2-méthylandrostan-3-one [French] [ACD/IUPAC Name]
17β-hydroxy-2α-methyl-5α-androstan-3-one
200-367-9 [EINECS]
2a-Methylandrostan-17b-ol-3-one
2α-Methyldihydrotestosterone
2α-Methyldihydrotestosterone
More...

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

AI3-52812 [DBID]
C14605 [DBID]
CCRIS 2777 [DBID]
HSDB 3319 [DBID]
NSC 26198 [DBID]
NSC26198 [DBID]
SKI 27719 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 420.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 77.9±6.0 kJ/mol
Flash Point: 179.4±21.3 °C
Index of Refraction: 1.525
Molar Refractivity: 88.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 615.85
ACD/KOC (pH 5.5): 3453.90
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 615.85
ACD/KOC (pH 7.4): 3453.90
Polar Surface Area: 37 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 287.6±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) =  3.48
    Log Kow (Exper. database match) =  3.99
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-008  (Modified Grain method)
    MP  (exp database):  151 deg C
    Subcooled liquid VP: 2.71E-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):  14.64
       log Kow used: 3.99 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  105.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.46E-009  atm-m3/mole
   Group Method:   2.18E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.859E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (exp database)
  Log Kaw used:  -6.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4003
   Biowin2 (Non-Linear Model)     :   0.0164
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2396  (months      )
   Biowin4 (Primary Survey Model) :   3.2088  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4541
   Biowin6 (MITI Non-Linear Model):   0.0791
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0536
 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):  3.61E-005 Pa (2.71E-007 mm Hg)
  Log Koa (Koawin est  ): 10.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.083 
       Octanol/air (Koa) model:  0.00693 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.75 
       Mackay model           :  0.869 
       Octanol/air (Koa) model:  0.357 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.1492 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.975 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    :  2317
      Log Koc:  3.365 

 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 = 2.372 (BCF = 235.7)
       log Kow used: 3.99 (expkow database)

 Volatilization from Water:
    Henry LC:  2.18E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.686E+006  hours   (1.953E+005 days)
    Half-Life from Model Lake : 5.112E+007  hours   (2.13E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.00506         5.95         1000       
   Water     8.66            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.53            1.3e+004     0          
     Persistence Time: 2.86e+003 hr




                    

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