ChemSpider 2D Image | Dimethisterone | C23H32O2

Dimethisterone

  • Molecular FormulaC23H32O2
  • Average mass340.499 Da
  • Monoisotopic mass340.240234 Da
  • ChemSpider ID6357
  • defined stereocentres - 7 of 7 defined stereocentres


More details:



Featured data source



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

(6S,8R,9S,10R,13S,14S,17S)-17-Hydroxy-6,10,13-trimethyl-17-(1-propin-1-yl)-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-on [German] [ACD/IUPAC Name]
(6S,8R,9S,10R,13S,14S,17S)-17-Hydroxy-6,10,13-trimethyl-17-(1-propyn-1-yl)-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one [ACD/IUPAC Name]
(6S,8R,9S,10R,13S,14S,17S)-17-Hydroxy-6,10,13-triméthyl-17-(1-propyn-1-yl)-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-3H-cyclopenta[a]phénanthrén-3-one [French] [ACD/IUPAC Name]
17a-Ethynyl-17-hydroxy-6a,21-dimethylandrost-4-en-3-one
17a-Ethynyl-6a,21-dimethyltestosterone
41354-30-7 [RN]
6a,21-Dimethyl-17b-hydroxy-17a-pregn-4-en-20-yn-3-one
6a,21-Dimethylethisterone
6a-Methyl-17-(1-propynyl)testosterone
79-64-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

P 5048 [DBID]
C07628 [DBID]
P-5048 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 479.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.7±6.0 kJ/mol
Flash Point: 203.5±21.3 °C
Index of Refraction: 1.566
Molar Refractivity: 99.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 631.36
ACD/KOC (pH 5.5): 3515.94
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 631.36
ACD/KOC (pH 7.4): 3515.93
Polar Surface Area: 37 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 305.5±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-009  (Modified Grain method)
    MP  (exp database):  102 deg C
    Subcooled liquid VP: 2.42E-008 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):  3.941
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0789 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.84E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.877E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -7.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0405
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7878  (months      )
   Biowin4 (Primary Survey Model) :   2.8739  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2154
   Biowin6 (MITI Non-Linear Model):   0.0175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6326
 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):  3.23E-006 Pa (2.42E-008 mm Hg)
  Log Koa (Koawin est  ): 11.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.93 
       Octanol/air (Koa) model:  0.225 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.947 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.1841 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.978 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.140500 E-17 cm3/molecule-sec
      Half-Life =     1.005 Days (at 7E11 mol/cm3)
      Half-Life =     24.116 Hrs
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.27E+004
      Log Koc:  4.104 

 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 = 2.693 (BCF = 493.7)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  6.84E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.58E+006  hours   (6.581E+004 days)
    Half-Life from Model Lake : 1.723E+007  hours   (7.18E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.0145          1.81         1000       
   Water     9.2             1.44e+003    1000       
   Soil      83.4            2.88e+003    1000       
   Sediment  7.36            1.3e+004     0          
     Persistence Time: 2.5e+003 hr




                    

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