ChemSpider 2D Image | (2Z)-Oxymetholone | C21H32O3

(2Z)-Oxymetholone

  • Molecular FormulaC21H32O3
  • Average mass332.477 Da
  • Monoisotopic mass332.235138 Da
  • ChemSpider ID4444502
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres


More details:



Featured data source



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

(2Z)-Oxymetholone
(2Z,5S,8R,9S,10S,13S,14S,17S)-17-Hydroxy-2-(hydroxymethylene)-10,13,17-trimethylhexadecahydro-3H-cyclopenta[a]phenanthren-3-one
(2Z,5S,8R,9S,10S,13S,14S,17S)-17-Hydroxy-2-(hydroxymethyliden)-10,13,17-trimethylhexadecahydro-3H-cyclopenta[a]phenanthren-3-on
(2Z,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethylhexadecahydro-3H-cyclopenta[a]phenanthren-3-one
(2Z,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-2-(hydroxyméthylidène)-10,13,17-triméthylhexadécahydro-3H-cyclopenta[a]phénanthrén-3-one
(2Z,5α,17β)-17-Hydroxy-2-(hydroxymethylen)-17-methylandrostan-3-on [German] [ACD/IUPAC Name]
(2Z,5α,17β)-17-Hydroxy-2-(hydroxymethylene)-17-methylandrostan-3-one [ACD/IUPAC Name]
(2Z,5α,17β)-17-Hydroxy-2-(hydroxyméthylène)-17-méthylandrostan-3-one [French] [ACD/IUPAC Name]
(2Z,5α,17β)-17-Hydroxy-2-(hydroxymethyliden)-17-methylandrostan-3-on
(2Z,5α,17β)-17-hydroxy-2-(hydroxymethylidene)-17-methylandrostan-3-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C07393 [DBID]
CI-406 [DBID]
D00490 [DBID]
NCGC00091430-01 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      May be light sensitive. Combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses, gloves, good ventilation. Handle as a carcinogen. Oxford University Chemical Safety Data (No longer updated) More details

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

Density: 1.2±0.1 g/cm3
Boiling Point: 465.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.9±6.0 kJ/mol
Flash Point: 249.7±25.2 °C
Index of Refraction: 1.590
Molar Refractivity: 95.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 30.55
ACD/KOC (pH 5.5): 203.48
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.51
Polar Surface Area: 58 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 284.3±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.1E-011  (Modified Grain method)
    MP  (exp database):  179 deg C
    Subcooled liquid VP: 2.04E-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):  21.31
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3077 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 :   1.53E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.047E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -7.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2030
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9655  (months      )
   Biowin4 (Primary Survey Model) :   3.0149  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4197
   Biowin6 (MITI Non-Linear Model):   0.0706
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5403
 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):  2.72E-007 Pa (2.04E-009 mm Hg)
  Log Koa (Koawin est  ): 10.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11 
       Octanol/air (Koa) model:  0.016 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.561 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.6795 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.149 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  202.7
      Log Koc:  2.307 

 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 = 2.076 (BCF = 119.1)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.978E+005  hours   (2.907E+004 days)
    Half-Life from Model Lake : 7.612E+006  hours   (3.172E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       0.0519          2.1          1000       
   Water     13.5            1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  1.53            1.3e+004     0          
     Persistence Time: 1.72e+003 hr




                    

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