ChemSpider 2D Image | 3alpha,15beta,17alpha-Trihydroxy-5beta-pregnan-20-one | C21H34O4

3α,15β,17α-Trihydroxy-5β-pregnan-20-one

  • Molecular FormulaC21H34O4
  • Average mass350.492 Da
  • Monoisotopic mass350.245697 Da
  • ChemSpider ID117727

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3α,5β,15β)-3,15,17-Trihydroxypregnan-20-on [German] [ACD/IUPAC Name]
(3α,5β,15β)-3,15,17-Trihydroxypregnan-20-one [ACD/IUPAC Name]
(3α,5β,15β)-3,15,17-Trihydroxyprégnan-20-one [French] [ACD/IUPAC Name]
3α,15β,17α-Trihydroxy-5β-pregnan-20-one
Pregnan-20-one, 3,15,17-trihydroxy-, (3α,5β,15β)- [ACD/Index Name]
1-((3R,5R,8R,9S,10S,13S,14S,15R,17R)-3,15,17-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
3,15,17-TH-5P
3,15,17-Trihydoxy-5α-pregnan-20-one
3,15,17-Trihydroxypregnan-20-one [ACD/IUPAC Name]
80380-41-2 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 504.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 89.1±6.0 kJ/mol
Flash Point: 273.0±26.6 °C
Index of Refraction: 1.562
Molar Refractivity: 95.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 44.88
ACD/KOC (pH 5.5): 529.89
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 44.88
ACD/KOC (pH 7.4): 529.89
Polar Surface Area: 78 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 294.8±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.36E-012  (Modified Grain method)
    Subcooled liquid VP: 3.81E-010 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):  72.55
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2586.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.41E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.043E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -5.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3532
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0857  (months      )
   Biowin4 (Primary Survey Model) :   3.1184  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5460
   Biowin6 (MITI Non-Linear Model):   0.0847
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2551
 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):  5.08E-008 Pa (3.81E-010 mm Hg)
  Log Koa (Koawin est  ): 7.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  59.1 
       Octanol/air (Koa) model:  1.71E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.00136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.6031 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.944 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  332.9
      Log Koc:  2.522 

 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 = 1.039 (BCF = 10.93)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  6.41E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.71E+004  hours   (712.6 days)
    Half-Life from Model Lake : 1.867E+005  hours   (7780 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       0.161           5.89         1000       
   Water     22.9            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  0.13            1.3e+004     0          
     Persistence Time: 1.37e+003 hr

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