ChemSpider 2D Image | 16alpha,17-Epoxy-3beta-hydroxy-5alpha-pregnan-20-one | C21H32O3

16α,17-Epoxy-3β-hydroxy-5α-pregnan-20-one

  • Molecular FormulaC21H32O3
  • Average mass332.477 Da
  • Monoisotopic mass332.235138 Da
  • ChemSpider ID10044799

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3β,5α,16α)-3-Hydroxy-16,17-epoxypregnan-20-on [German] [ACD/IUPAC Name]
(3β,5α,16α)-3-Hydroxy-16,17-epoxypregnan-20-one [ACD/IUPAC Name]
(3β,5α,16α)-3-Hydroxy-16,17-époxyprégnan-20-one [French] [ACD/IUPAC Name]
16α,17-Epoxy-3β-hydroxy-5α-pregnan-20-one
Pregnan-20-one, 16,17-epoxy-3-hydroxy-, (3β,5α,16α)- [ACD/Index Name]
1-((2aS,4S,6aS,6bS,8aS,8bS,9aR,10aS,10bR)-4-hydroxy-6a,8a-dimethylhexadecahydro-1H-naphtho[2',1':4,5]indeno[1,2-b]oxiren-8b-yl)ethanone
1-((3S,5S,8R,9S,10S,13S,14S,16R,17S)-3-Hydroxy-10,13-dimethyl-hexadecahydro-20-oxa-cyclopropa[16,17]cyclopenta[a]phenanthren-17-yl)-ethanone
1097-50-3 [RN]

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

ZINC03982455 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 449.2±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 81.7±6.0 kJ/mol
    Flash Point: 152.8±15.3 °C
    Index of Refraction: 1.555
    Molar Refractivity: 92.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.59
    ACD/LogD (pH 5.5): 3.59
    ACD/BCF (pH 5.5): 316.43
    ACD/KOC (pH 5.5): 2144.41
    ACD/LogD (pH 7.4): 3.59
    ACD/BCF (pH 7.4): 316.43
    ACD/KOC (pH 7.4): 2144.41
    Polar Surface Area: 50 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 45.0±3.0 dyne/cm
    Molar Volume: 286.9±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.28E-009  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  9.908
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  571.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.78E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.331E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -8.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1443
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9569  (months      )
   Biowin4 (Primary Survey Model) :   3.0052  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4399
   Biowin6 (MITI Non-Linear Model):   0.0487
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6451
 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):  1.84E-005 Pa (1.38E-007 mm Hg)
  Log Koa (Koawin est  ): 12.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.163 
       Octanol/air (Koa) model:  0.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.855 
       Mackay model           :  0.929 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.5122 E-12 cm3/molecule-sec
      Half-Life =     0.301 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.892 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  412
      Log Koc:  2.615 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.900E-004  L/mol-sec
  Ka Half-Life at pH 7:    1155.718  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.376 (BCF = 237.6)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  9.78E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.092E+007  hours   (4.548E+005 days)
    Half-Life from Model Lake : 1.191E+008  hours   (4.962E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.00372         7.23         1000       
   Water     8.6             1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.52            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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