ChemSpider 2D Image | (8R,9R,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-17-(2-methyl-2-propen-1-yl)-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one | C23H34O2

(8R,9R,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-17-(2-methyl-2-propen-1-yl)-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one

  • Molecular FormulaC23H34O2
  • Average mass342.515 Da
  • Monoisotopic mass342.255890 Da
  • ChemSpider ID2297411
  • defined stereocentres - 6 of 6 defined stereocentres


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

(8R,9R,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-17-(2-methyl-2-propen-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]
(8R,9R,10S,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-17-(2-methyl-2-propen-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]
(8R,9R,10S,13S,14S,17S)-17-Hydroxy-10,13-diméthyl-17-(2-méthyl-2-propén-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]
(8R,9R,10S,13S,14S,17S)-17-HYDROXY-10,13-DIMETHYL-17-(2-METHYLPROP-2-ENYL)-2,6,7,8,9,11,12,14,15,16-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-ONE
(9β,10α,17β)-17-Hydroxy-17-(2-methyl-2-propenyl)androst-4-en-3-one
17-α-(2'-Methallyl)-9-β,10-α-androst-4-en-17-ol-3-one
17-α-(2-Methallyl)retrotestosterone
17-β-Hydroxy-17-(2-methylallyl)-9-β,10-α-androst-4-en-3-one
2824-50-2 [RN]
9-β,10-α-Androst-4-en-3-one, 17-β-hydroxy-17-(2-methylallyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SAP 104 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 462.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.5±6.0 kJ/mol
Flash Point: 196.8±21.3 °C
Index of Refraction: 1.552
Molar Refractivity: 101.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.23
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1212.28
ACD/KOC (pH 5.5): 5608.43
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1212.28
ACD/KOC (pH 7.4): 5608.43
Polar Surface Area: 37 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 42.3±5.0 dyne/cm
Molar Volume: 316.7±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-009  (Modified Grain method)
    Subcooled liquid VP: 4.49E-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):  0.9511
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0586 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 :   9.64E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.824E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -6.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0395
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7834  (months      )
   Biowin4 (Primary Survey Model) :   2.8710  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2781
   Biowin6 (MITI Non-Linear Model):   0.0371
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8336
 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):  5.99E-006 Pa (4.49E-008 mm Hg)
  Log Koa (Koawin est  ): 11.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.501 
       Octanol/air (Koa) model:  0.082 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.948 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.868 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.7286 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.814 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.337500 E-17 cm3/molecule-sec
      Half-Life =     0.490 Days (at 7E11 mol/cm3)
      Half-Life =     11.766 Hrs
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.188E+004
      Log Koc:  4.075 

 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 = 3.239 (BCF = 1734)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  9.64E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.124E+005  hours   (4684 days)
    Half-Life from Model Lake : 1.226E+006  hours   (5.11E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       0.0258          1.43         1000       
   Water     7.85            1.44e+003    1000       
   Soil      61.1            2.88e+003    1000       
   Sediment  31.1            1.3e+004     0          
     Persistence Time: 2.42e+003 hr




                    

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