ChemSpider 2D Image | 21O907N0NH | C20H30O2

21O907N0NH

  • Molecular FormulaC20H30O2
  • Average mass302.451 Da
  • Monoisotopic mass302.224579 Da
  • ChemSpider ID5442174
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(5α,17β)-17-Hydroxy-17-methylandrost-1-en-3-on [German] [ACD/IUPAC Name]
(5α,17β)-17-Hydroxy-17-methylandrost-1-en-3-one [ACD/IUPAC Name]
(5α,17β)-17-Hydroxy-17-méthylandrost-1-én-3-one [French] [ACD/IUPAC Name]
17-Methyl-1-Testosterone : (5 a ,17 b )-17-Hydroxy-17-methylandrosta-1-en-3-one
21O907N0NH
65-04-3 [RN]
Androst-1-en-3-one, 17-hydroxy-17-methyl-, (5α,17β)- [ACD/Index Name]
Methyl-1-Testosterone
(+)-Methyl-1-testosterone
(5S,8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13,17-trimethyl-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one
More...

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

CCRIS 4693 [DBID]
ZINC04081584 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 422.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.2±6.0 kJ/mol
    Flash Point: 180.4±21.3 °C
    Index of Refraction: 1.541
    Molar Refractivity: 87.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.98
    ACD/LogD (pH 5.5): 3.51
    ACD/BCF (pH 5.5): 272.60
    ACD/KOC (pH 5.5): 1927.31
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 272.60
    ACD/KOC (pH 7.4): 1927.31
    Polar Surface Area: 37 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 40.3±3.0 dyne/cm
    Molar Volume: 279.3±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) =  3.59
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  387.71  (Adapted Stein & Brown method)
        Melting Pt (deg C):  147.17  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.44E-008  (Modified Grain method)
        Subcooled liquid VP: 4.24E-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):  32.83
           log Kow used: 3.59 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  14.24 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 :   3.97E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.958E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.59  (KowWin est)
      Log Kaw used:  -6.790  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.380
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0586
       Biowin2 (Non-Linear Model)     :   0.0010
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8719  (months      )
       Biowin4 (Primary Survey Model) :   2.9288  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3344
       Biowin6 (MITI Non-Linear Model):   0.0511
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.6266
     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):  5.65E-005 Pa (4.24E-007 mm Hg)
      Log Koa (Koawin est  ): 10.380
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0531 
           Octanol/air (Koa) model:  0.00589 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.657 
           Mackay model           :  0.809 
           Octanol/air (Koa) model:  0.32 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  82.9407 E-12 cm3/molecule-sec
          Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.548 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
          Half-Life =     6.549 Days (at 7E11 mol/cm3)
       Fraction sorbed to airborne particulates (phi): 0.733 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2097
          Log Koc:  3.322 
    
     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 = 2.067 (BCF = 116.6)
           log Kow used: 3.59 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.97E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.565E+005  hours   (1.069E+004 days)
        Half-Life from Model Lake : 2.798E+006  hours   (1.166E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              15.25  percent
        Total biodegradation:        0.20  percent
        Total sludge adsorption:    15.04  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       0.0341          3.04         1000       
       Water     11.1            1.44e+003    1000       
       Soil      87.7            2.88e+003    1000       
       Sediment  1.2             1.3e+004     0          
         Persistence Time: 2.19e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement