ChemSpider 2D Image | (5alpha)-Pregnan-20-one | C21H34O

(5α)-Pregnan-20-one

  • Molecular FormulaC21H34O
  • Average mass302.494 Da
  • Monoisotopic mass302.260956 Da
  • ChemSpider ID9983501

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(5α)-Pregnan-20-on [German] [ACD/IUPAC Name]
(5α)-Pregnan-20-one [ACD/IUPAC Name]
(5α)-Prégnan-20-one [French] [ACD/IUPAC Name]
5α-Pregnan-20-one
Pregnan-20-one, (5α)-
Pregnan-20-one, (5α)- [ACD/Index Name]
1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
5a-pregnan-20-one
5α-Pregnan-20-one
848-62-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04104853 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 389.7±10.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.9±3.0 kJ/mol
    Flash Point: 207.1±6.7 °C
    Index of Refraction: 1.508
    Molar Refractivity: 91.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 6.94
    ACD/LogD (pH 5.5): 5.50
    ACD/BCF (pH 5.5): 8933.01
    ACD/KOC (pH 5.5): 23426.87
    ACD/LogD (pH 7.4): 5.50
    ACD/BCF (pH 7.4): 8933.01
    ACD/KOC (pH 7.4): 23426.87
    Polar Surface Area: 17 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 34.6±3.0 dyne/cm
    Molar Volume: 305.4±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000167 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):  0.2325
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9239 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-004  atm-m3/mole
   Group Method:   1.62E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.236E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -1.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2425
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0840  (months      )
   Biowin4 (Primary Survey Model) :   3.0822  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3259
   Biowin6 (MITI Non-Linear Model):   0.0573
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4659
 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):  0.0223 Pa (0.000167 mm Hg)
  Log Koa (Koawin est  ): 7.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000135 
       Octanol/air (Koa) model:  6.32E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00484 
       Mackay model           :  0.0107 
       Octanol/air (Koa) model:  0.000506 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.0623 E-12 cm3/molecule-sec
      Half-Life =     0.356 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.270 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00775 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.723E+004
      Log Koc:  4.941 

 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 = 3.545 (BCF = 3507)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      64.63  hours   (2.693 days)
    Half-Life from Model Lake :      850.9  hours   (35.46 days)

 Removal In Wastewater Treatment:
    Total removal:              88.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.62  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.135           8.54         1000       
   Water     5.24            1.44e+003    1000       
   Soil      48.8            2.88e+003    1000       
   Sediment  45.8            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


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