ChemSpider 2D Image | (3beta,9xi,14xi,17beta)-Androst-5-ene-3,17-diol | C19H30O2

(3β,9ξ,14ξ,17β)-Androst-5-ene-3,17-diol

  • Molecular FormulaC19H30O2
  • Average mass290.440 Da
  • Monoisotopic mass290.224579 Da
  • ChemSpider ID17461305

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(3β,9ξ,14ξ,17β)-Androst-5-en-3,17-diol [German] [ACD/IUPAC Name]
(3β,9ξ,14ξ,17β)-Androst-5-ene-3,17-diol [ACD/IUPAC Name]
(3β,9ξ,14ξ,17β)-Androst-5-ène-3,17-diol [French] [ACD/IUPAC Name]
Androst-5-ene-3,17-diol, (3β,9ξ,14ξ,17β)- [ACD/Index Name]
(3S,8R,10R,13S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 428.4±38.0 °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: 194.5±21.4 °C
    Index of Refraction: 1.569
    Molar Refractivity: 84.5±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.96
    ACD/LogD (pH 5.5): 3.71
    ACD/BCF (pH 5.5): 388.54
    ACD/KOC (pH 5.5): 2483.84
    ACD/LogD (pH 7.4): 3.71
    ACD/BCF (pH 7.4): 388.54
    ACD/KOC (pH 7.4): 2483.84
    Polar Surface Area: 40 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 46.4±5.0 dyne/cm
    Molar Volume: 258.0±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) =  3.90
    Log Kow (Exper. database match) =  3.55
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.62E-009  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  12.97
       log Kow used: 3.55 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  463.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.34E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.245E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (exp database)
  Log Kaw used:  -4.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5589
   Biowin2 (Non-Linear Model)     :   0.0890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4530  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3807  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5326
   Biowin6 (MITI Non-Linear Model):   0.1492
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5624
 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):  1.63E-005 Pa (1.22E-007 mm Hg)
  Log Koa (Koawin est  ): 8.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.184 
       Octanol/air (Koa) model:  3.36E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.869 
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  0.00268 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.6508 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.038 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): 0.903 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  749.8
      Log Koc:  2.875 

 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 = 2.033 (BCF = 108)
       log Kow used: 3.55 (expkow database)

 Volatilization from Water:
    Henry LC:  6.34E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1576  hours   (65.65 days)
    Half-Life from Model Lake : 1.733E+004  hours   (722.1 days)

 Removal In Wastewater Treatment:
    Total removal:              14.25  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.02  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0552          1.33         1000       
   Water     17.5            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  1.43            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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