ChemSpider 2D Image | Rosterolone | C23H38O2

Rosterolone

  • Molecular FormulaC23H38O2
  • Average mass346.547 Da
  • Monoisotopic mass346.287170 Da
  • ChemSpider ID64367
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(1S,5S,8R,9S,10S,13S,14S,17S)-17-Hydroxy-1,10,13-trimethyl-17-propylhexadecahydro-3H-cyclopenta[a]phenanthren-3-on [German] [ACD/IUPAC Name]
(1S,5S,8R,9S,10S,13S,14S,17S)-17-Hydroxy-1,10,13-trimethyl-17-propylhexadecahydro-3H-cyclopenta[a]phenanthren-3-one [ACD/IUPAC Name]
(1S,5S,8R,9S,10S,13S,14S,17S)-17-Hydroxy-1,10,13-triméthyl-17-propylhexadécahydro-3H-cyclopenta[a]phénanthrén-3-one [French] [ACD/IUPAC Name]
17b-Hydroxy-1a-methyl-17a-propyl-5a-androstan-3-one
17-propylmesterolone
79243-67-7 [RN]
Rosterolone [INN] [Wiki]
(1S,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-17-propyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
17β-Hydroxy-1α-methyl-17α-propyl-5α-androstan-3-one
279-119-7 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 6531 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 450.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 81.8±6.0 kJ/mol
Flash Point: 191.9±21.3 °C
Index of Refraction: 1.512
Molar Refractivity: 102.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 5.11
ACD/BCF (pH 5.5): 4480.35
ACD/KOC (pH 5.5): 14295.60
ACD/LogD (pH 7.4): 5.11
ACD/BCF (pH 7.4): 4480.35
ACD/KOC (pH 7.4): 14295.60
Polar Surface Area: 37 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 340.1±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-009  (Modified Grain method)
    Subcooled liquid VP: 5.6E-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):  1.324
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3001 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-008  atm-m3/mole
   Group Method:   3.08E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.647E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -6.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0376
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7745  (months      )
   Biowin4 (Primary Survey Model) :   2.8652  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3222
   Biowin6 (MITI Non-Linear Model):   0.0367
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5877
 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):  7.47E-006 Pa (5.6E-008 mm Hg)
  Log Koa (Koawin est  ): 11.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.402 
       Octanol/air (Koa) model:  0.0252 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.936 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  0.669 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.6806 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.692 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.286E+004
      Log Koc:  4.109 

 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 = 3.088 (BCF = 1224)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.539E+006  hours   (1.474E+005 days)
    Half-Life from Model Lake :  3.86E+007  hours   (1.609E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       0.0187          5.38         1000       
   Water     6.96            1.44e+003    1000       
   Soil      75.2            2.88e+003    1000       
   Sediment  17.8            1.3e+004     0          
     Persistence Time: 3.1e+003 hr




                    

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