ChemSpider 2D Image | (3alpha)-3-Hydroxypregnan-20-one | C21H34O2

(3α)-3-Hydroxypregnan-20-one

  • Molecular FormulaC21H34O2
  • Average mass318.493 Da
  • Monoisotopic mass318.255890 Da
  • ChemSpider ID17216124
  • defined stereocentres - 7 of 8 defined stereocentres


More details:






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

(3α)-3-Hydroxypregnan-20-on [German] [ACD/IUPAC Name]
(3α)-3-Hydroxypregnan-20-one [ACD/IUPAC Name]
(3α)-3-Hydroxyprégnan-20-one [French] [ACD/IUPAC Name]
516-54-1 [RN]
Pregnan-20-one, 3-hydroxy-, (3α)- [ACD/Index Name]
(+)-3a-Hydroxy-5a-pregnan-20-one
(3a)-Allopregnanolone
3a,5a-Pregnanolone
3a-Hydroxy-5a-dihydroprogesterone
3a-Hydroxy-5a-pregnan-20-one
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 431.2±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 79.3±6.0 kJ/mol
Flash Point: 183.9±13.8 °C
Index of Refraction: 1.524
Molar Refractivity: 92.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1046.69
ACD/KOC (pH 5.5): 5048.77
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1046.69
ACD/KOC (pH 7.4): 5048.77
Polar Surface Area: 37 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 302.4±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04E-009  (Modified Grain method)
    MP  (exp database):  194.5 deg C
    Subcooled liquid VP: 2.44E-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):  12.48
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.301 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-008  atm-m3/mole
   Group Method:   3.08E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.357E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -6.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3936
   Biowin2 (Non-Linear Model)     :   0.0134
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2086  (months      )
   Biowin4 (Primary Survey Model) :   3.1886  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4321
   Biowin6 (MITI Non-Linear Model):   0.0677
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1736
 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):  3.25E-005 Pa (2.44E-007 mm Hg)
  Log Koa (Koawin est  ): 10.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0922 
       Octanol/air (Koa) model:  0.005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.769 
       Mackay model           :  0.881 
       Octanol/air (Koa) model:  0.286 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.0618 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.286 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.825 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4273
      Log Koc:  3.631 

 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 = 2.360 (BCF = 229.3)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.392E+006  hours   (1.414E+005 days)
    Half-Life from Model Lake : 3.701E+007  hours   (1.542E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       0.0171          6.57         1000       
   Water     9.02            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  2.51            1.3e+004     0          
     Persistence Time: 2.72e+003 hr




                    

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