ChemSpider 2D Image | (3alpha,5alpha,17beta)-Androst-1-ene-3,17-diol | C19H30O2

(3α,5α,17β)-Androst-1-ene-3,17-diol

  • Molecular FormulaC19H30O2
  • Average mass290.440 Da
  • Monoisotopic mass290.224579 Da
  • ChemSpider ID9635329

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3α,5α,17β)-Androst-1-en-3,17-diol [German] [ACD/IUPAC Name]
(3α,5α,17β)-Androst-1-ene-3,17-diol [ACD/IUPAC Name]
(3α,5α,17β)-Androst-1-ène-3,17-diol [French] [ACD/IUPAC Name]
Androst-1-ene-3,17-diol, (3α,5α,17β)- [ACD/Index Name]
(3S,5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
?1-Androstene-3a,17b-diol
1-Androstene-3??,17??-diol
38859-38-0 [RN]
5|A-Androst-1-ene-3|A,17|A-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: 418.0±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±6.0 kJ/mol
    Flash Point: 188.8±21.4 °C
    Index of Refraction: 1.560
    Molar Refractivity: 84.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.97
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 190.09
    ACD/KOC (pH 5.5): 1489.00
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 190.09
    ACD/KOC (pH 7.4): 1489.00
    Polar Surface Area: 40 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 44.9±3.0 dyne/cm
    Molar Volume: 261.4±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.61E-009  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  8.436
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  294.03 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 :   5.37E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.901E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -4.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.428
      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)    :   0.5315
   Biowin6 (MITI Non-Linear Model):   0.1112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4764
 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):  1.92E-005 Pa (1.44E-007 mm Hg)
  Log Koa (Koawin est  ): 8.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.156 
       Octanol/air (Koa) model:  6.58E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.849 
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  0.00523 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.9554 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.366 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.888 (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 = 2.202 (BCF = 159.2)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.37E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1860  hours   (77.49 days)
    Half-Life from Model Lake : 2.043E+004  hours   (851.3 days)

 Removal In Wastewater Treatment:
    Total removal:              20.79  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0924          2.45         1000       
   Water     16.7            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  2.3             8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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