ChemSpider 2D Image | oxymesterone | C20H30O3

oxymesterone

  • Molecular FormulaC20H30O3
  • Average mass318.450 Da
  • Monoisotopic mass318.219482 Da
  • ChemSpider ID65047

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(17β)-4,17-Dihydroxy-17-methylandrost-4-en-3-on [German] [ACD/IUPAC Name]
(17β)-4,17-Dihydroxy-17-methylandrost-4-en-3-one [ACD/IUPAC Name]
(17β)-4,17-Dihydroxy-17-méthylandrost-4-én-3-one [French] [ACD/IUPAC Name]
145-12-0 [RN]
17a-Methyl-4-androstene-4,17b-diol-3-one
205-646-9 [EINECS]
4,17b-Dihydroxy-17a-methyl-3-oxoandrost-4-ene
4,17β-Dihydroxy-17-methylandrost-4-en-3-one
4,17β-Dihydroxy-17α-methylandrost-4-en-3-one
4-Androsten-3-one, 4,17β-dihydroxy-17α-methyl-
More...

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

1208 [DBID]
C14665 [DBID]
NSC45048 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 475.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±6.0 kJ/mol
    Flash Point: 255.5±25.2 °C
    Index of Refraction: 1.573
    Molar Refractivity: 89.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 161.68
    ACD/KOC (pH 5.5): 1325.99
    ACD/LogD (pH 7.4): 3.20
    ACD/BCF (pH 7.4): 159.77
    ACD/KOC (pH 7.4): 1310.32
    Polar Surface Area: 58 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 49.1±5.0 dyne/cm
    Molar Volume: 270.2±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-010  (Modified Grain method)
    MP  (exp database):  170 deg C
    Subcooled liquid VP: 4.25E-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):  8.646
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1985 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.543E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -3.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2097
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9965  (months      )
   Biowin4 (Primary Survey Model) :   3.0352  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4428
   Biowin6 (MITI Non-Linear Model):   0.1119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5062
 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):  5.67E-007 Pa (4.25E-009 mm Hg)
  Log Koa (Koawin est  ): 7.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.29 
       Octanol/air (Koa) model:  1.5E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.0012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.0902 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.034 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  107.1
      Log Koc:  2.030 

 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 = 2.504 (BCF = 319.4)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        182  hours   (7.582 days)
    Half-Life from Model Lake :       2135  hours   (88.94 days)

 Removal In Wastewater Treatment:
    Total removal:              38.02  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.44  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0483          1.91         1000       
   Water     12.1            1.44e+003    1000       
   Soil      82.5            2.88e+003    1000       
   Sediment  5.36            1.3e+004     0          
     Persistence Time: 1.78e+003 hr

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