ChemSpider 2D Image | metenolone | C20H30O2

metenolone

  • Molecular FormulaC20H30O2
  • Average mass302.451 Da
  • Monoisotopic mass302.224579 Da
  • ChemSpider ID2301378
  • defined stereocentres - 7 of 7 defined stereocentres


More details:



Featured data source



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

(5a,17b)-17-Hydroxy-1-methylandrost-1-en-3-one
(5α,17β)-17-Hydroxy-1-methylandrost-1-en-3-on [German] [ACD/IUPAC Name]
(5α,17β)-17-Hydroxy-1-methylandrost-1-en-3-one [ACD/IUPAC Name]
(5α,17β)-17-Hydroxy-1-méthylandrost-1-én-3-one [French] [ACD/IUPAC Name]
1223
153-00-4 [RN]
17b-Hydroxy-1b-methyl-5a-androst-1-en-3-one
1-Methyl-D1-androsten-17b-ol-3-one
205-812-0 [EINECS]
5α-Androst-1-en-3-one, 17β-hydroxy-1-methyl-
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 430.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 79.2±6.0 kJ/mol
Flash Point: 183.6±21.3 °C
Index of Refraction: 1.542
Molar Refractivity: 87.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 252.26
ACD/KOC (pH 5.5): 1823.27
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 252.26
ACD/KOC (pH 7.4): 1823.27
Polar Surface Area: 37 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 278.9±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-008  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  27.3
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.935 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.68E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.633E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -6.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4013
   Biowin2 (Non-Linear Model)     :   0.0168
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2440  (months      )
   Biowin4 (Primary Survey Model) :   3.2117  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4342
   Biowin6 (MITI Non-Linear Model):   0.0776
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0466
 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):  2.77E-005 Pa (2.08E-007 mm Hg)
  Log Koa (Koawin est  ): 10.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  0.00628 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.796 
       Mackay model           :  0.896 
       Octanol/air (Koa) model:  0.334 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.6947 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.119 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): 0.846 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2346
      Log Koc:  3.370 

 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 = 2.139 (BCF = 137.7)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.68E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.176E+005  hours   (9066 days)
    Half-Life from Model Lake : 2.374E+006  hours   (9.89E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.0371          2.05         1000       
   Water     12.2            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  1.69            1.3e+004     0          
     Persistence Time: 1.93e+003 hr




                    

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