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ChemSpider 2D Image | 3-Hydroxyandrostan-17-one | C19H30O2

3-Hydroxyandrostan-17-one

  • Molecular FormulaC19H30O2
  • Average mass290.440 Da
  • Monoisotopic mass290.224579 Da
  • ChemSpider ID220

More details:

Date of deprecation: 17:28, Apr 8, 2015
Reason for deprecation: Deprecate record: 7 undefined stereocentres

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-Hydroxy-10,13-dimethylhexadecahydro-17H-cyclopenta[a]phenanthren-17-on
3-Hydroxy-10,13-dimethylhexadecahydro-17H-cyclopenta[a]phenanthren-17-one
3-Hydroxy-10,13-diméthylhexadécahydro-17H-cyclopenta[a]phénanthrén-17-one
3-hydroxy-10,13-dimethylperhydrocyclopenta[a]phenanthren-17-one
3-Hydroxyandrostan-17-on [German] [ACD/IUPAC Name]
3-Hydroxyandrostan-17-one [ACD/IUPAC Name]
3-Hydroxyandrostan-17-one [French] [ACD/IUPAC Name]
Androstan-17-one, 3-hydroxy- [ACD/Index Name]
(3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
(3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethylperhydrocyclopenta[a]phen anthren-17-one
More...

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

NCIOpen2_002877 [DBID]
NSC 50908 [DBID]
NSC 93996 [DBID]
NSC 9898 [DBID]
NSC93996 [DBID]
U 6036 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 413.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 76.9±6.0 kJ/mol
Flash Point: 176.4±21.3 °C
Index of Refraction: 1.536
Molar Refractivity: 83.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 375.87
ACD/KOC (pH 5.5): 2425.60
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 375.87
ACD/KOC (pH 7.4): 2425.60
Polar Surface Area: 37 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 267.6±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) =  3.07
    Log Kow (Exper. database match) =  3.69
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-008  (Modified Grain method)
    MP  (exp database):  178 deg C
    Subcooled liquid VP: 4.71E-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):  31.87
       log Kow used: 3.69 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  12 mg/L (23 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  20.2 mg/L (23 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  331.03 mg/L
    Wat Sol (Exper. database match) =  12.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  20.20
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.37E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.451E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (exp database)
  Log Kaw used:  -6.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4070
   Biowin2 (Non-Linear Model)     :   0.0199
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2706  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2290  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5028
   Biowin6 (MITI Non-Linear Model):   0.1540
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1335
 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):  6.28E-005 Pa (4.71E-007 mm Hg)
  Log Koa (Koawin est  ): 10.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0478 
       Octanol/air (Koa) model:  0.00461 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.633 
       Mackay model           :  0.793 
       Octanol/air (Koa) model:  0.27 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.6439 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.812 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.713 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1401
      Log Koc:  3.147 

 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 = 2.141 (BCF = 138.5)
       log Kow used: 3.69 (expkow database)

 Volatilization from Water:
    Henry LC:  6.37E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.566E+005  hours   (6527 days)
    Half-Life from Model Lake : 1.709E+006  hours   (7.121E+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       0.106           5.62         1000       
   Water     14.2            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  1.62            8.1e+003     0          
     Persistence Time: 1.39e+003 hr

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