ChemSpider 2D Image | (3alpha,9xi,14xi)-3-Hydroxyandrost-4-en-17-one | C19H28O2

(3α,9ξ,14ξ)-3-Hydroxyandrost-4-en-17-one

  • Molecular FormulaC19H28O2
  • Average mass288.424 Da
  • Monoisotopic mass288.208923 Da
  • ChemSpider ID17467063

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(3α,9ξ,14ξ)-3-Hydroxyandrost-4-en-17-on [German] [ACD/IUPAC Name]
(3α,9ξ,14ξ)-3-Hydroxyandrost-4-en-17-one [ACD/IUPAC Name]
(3α,9ξ,14ξ)-3-Hydroxyandrost-4-én-17-one [French] [ACD/IUPAC Name]
Androst-4-en-17-one, 3-hydroxy-, (3α,9ξ,14ξ)- [ACD/Index Name]
(3R,8R,10R,13S)-3-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 428.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±6.0 kJ/mol
    Flash Point: 182.8±21.3 °C
    Index of Refraction: 1.560
    Molar Refractivity: 83.1±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.43
    ACD/LogD (pH 5.5): 3.44
    ACD/BCF (pH 5.5): 242.14
    ACD/KOC (pH 5.5): 1770.59
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 242.14
    ACD/KOC (pH 7.4): 1770.59
    Polar Surface Area: 37 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 44.5±5.0 dyne/cm
    Molar Volume: 257.0±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-008  (Modified Grain method)
    Subcooled liquid VP: 3.63E-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):  132.1
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  443.61 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.62E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.407E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -6.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4079
   Biowin2 (Non-Linear Model)     :   0.0205
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2750  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2319  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4828
   Biowin6 (MITI Non-Linear Model):   0.1514
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1265
 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):  4.84E-005 Pa (3.63E-007 mm Hg)
  Log Koa (Koawin est  ): 9.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.062 
       Octanol/air (Koa) model:  0.000867 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.691 
       Mackay model           :  0.832 
       Octanol/air (Koa) model:  0.0649 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.3357 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.024 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.762 (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 = 1.595 (BCF = 39.36)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  6.62E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.502E+005  hours   (6258 days)
    Half-Life from Model Lake : 1.639E+006  hours   (6.828E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       0.0438          1.32         1000       
   Water     17.7            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  0.387           8.1e+003     0          
     Persistence Time: 1.16e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement