ChemSpider 2D Image | 3?,6?,17?-trihydroxy-5?-androstane | C19H32O3

3?,6?,17?-trihydroxy-5?-androstane

  • Molecular FormulaC19H32O3
  • Average mass308.456 Da
  • Monoisotopic mass308.235138 Da
  • ChemSpider ID149323

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,3aS,3bR,5S,5aS,7S,9aR,9bS,11aS)-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-1,5,7-triol
(3β,5α,6α,17β)-Androstan-3,6,17-triol [German] [ACD/IUPAC Name]
(3β,5α,6α,17β)-Androstane-3,6,17-triol [ACD/IUPAC Name]
(3β,5α,6α,17β)-Androstane-3,6,17-triol [French] [ACD/IUPAC Name]
3?,6?,17?-trihydroxy-5?-androstane
3β,6α,17β-Trihydroxy-5α-androstane
49644-04-4 [RN]
5α-Androstane-3β,6α,17β-triol
Androstane-3,6,17-triol, (3β,5α,6α,17β)- [ACD/Index Name]
(3S,5S,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9PW83L45JI [DBID]
UNII:9PW83L45JI [DBID]
  • Miscellaneous

    • Chemical Class:

      A 3<stereo>beta</stereo> sterol that is 5<stereo>alpha</stereo>-androstane which is substituted by <stereo>beta</stereo>-hydroxy groups at positions 3 and 17 and by an <stereo>alpha</stereo>-hydroxy g roup at position 6. ChEBI CHEBI:85809
      A 3beta sterol that is 5alpha-androstane which is substituted by beta-hydroxy groups at positions 3 and 17 and by an alpha-hydroxy g; roup at position 6. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85809
      A 3beta sterol that is 5alpha-androstane which is substituted by beta-hydroxy groups at positions 3 and 17 and by an alpha-hydroxy group at position 6. ChEBI CHEBI:85809

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

Density: 1.2±0.1 g/cm3
Boiling Point: 456.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±6.0 kJ/mol
Flash Point: 207.4±19.2 °C
Index of Refraction: 1.567
Molar Refractivity: 86.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.35
ACD/KOC (pH 5.5): 268.40
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.35
ACD/KOC (pH 7.4): 268.40
Polar Surface Area: 61 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 265.1±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-010  (Modified Grain method)
    Subcooled liquid VP: 4.86E-009 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):  89.37
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9238.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-008  atm-m3/mole
   Group Method:   5.48E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.630E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -6.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7090
   Biowin2 (Non-Linear Model)     :   0.1878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5732  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4842  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6589
   Biowin6 (MITI Non-Linear Model):   0.1759
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2772
 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):  6.48E-007 Pa (4.86E-009 mm Hg)
  Log Koa (Koawin est  ): 8.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.63 
       Octanol/air (Koa) model:  7.59E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.00603 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.3019 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.502 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1240
      Log Koc:  3.093 

 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 = 1.183 (BCF = 15.24)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.611E+004  hours   (1921 days)
    Half-Life from Model Lake : 5.032E+005  hours   (2.097E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       0.18            5            1000       
   Water     21.8            900          1000       
   Soil      77.8            1.8e+003     1000       
   Sediment  0.164           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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