ChemSpider 2D Image | 5α-Dihydroprogesterone | C21H32O2

5α-Dihydroprogesterone

  • Molecular FormulaC21H32O2
  • Average mass316.478 Da
  • Monoisotopic mass316.240234 Da
  • ChemSpider ID83782
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(5α)-Pregnan-3,20-dion [German] [ACD/IUPAC Name]
(5α)-Pregnane-3,20-dione [ACD/IUPAC Name]
(5α)-Prégnane-3,20-dione [French] [ACD/IUPAC Name]
209-297-3 [EINECS]
3,20-Dioxo-5a-pregnane
4-07-00-02199 [Beilstein]
4-07-00-02199 (Beilstein Handbook Reference) [Beilstein]
566-65-4 [RN]
5a-Dihydroprogesterone
5a-Pregnan-3,20-dione
More...

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

98G4S1OH0Z [DBID]
UNII:98G4S1OH0Z [DBID]
bmse000490 [DBID]
BRN 2058506 [DBID]
C03681 [DBID]
CHEBI:28952 [DBID]
NSC 18319 [DBID]
NSC18319 [DBID]
P7754_SIGMA [DBID]
UNII-98G4S1OH0Z [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A C<smallsub>21</smallsub>-steroid hormone that is 5<stereo>alpha</stereo>-pregnane substituted by oxo groups at positions 3 and 20. It is a metabolite of progestrone. ChEBI CHEBI:28952
  • Gas Chromatography
    • Retention Index (Kovats):

      2665 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 4 ft; Column type: Packed; Start T: 225 C; CAS no: 566654; Active phase: SE-30; Substrate: Gas Chrom P AW DMCS; Data type: Kovats RI; Authors: Knights, B.A., Application of retention indices to steroid gas chromatography, J. Gas Chromatogr., , 1966, 329-331.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 429.2±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 160.3±23.8 °C
Index of Refraction: 1.516
Molar Refractivity: 91.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 654.35
ACD/KOC (pH 5.5): 3607.11
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 654.35
ACD/KOC (pH 7.4): 3607.11
Polar Surface Area: 34 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 301.9±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.24E-007  (Modified Grain method)
    MP  (exp database):  200 deg C
    Subcooled liquid VP: 2.97E-005 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):  10.83
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.126 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-007  atm-m3/mole
   Group Method:   1.07E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.630E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -5.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2427
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0306  (months      )
   Biowin4 (Primary Survey Model) :   3.0398  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3823
   Biowin6 (MITI Non-Linear Model):   0.0687
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7377
 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):  0.00396 Pa (2.97E-005 mm Hg)
  Log Koa (Koawin est  ): 8.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000758 
       Octanol/air (Koa) model:  0.000148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0266 
       Mackay model           :  0.0571 
       Octanol/air (Koa) model:  0.0117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.4502 E-12 cm3/molecule-sec
      Half-Life =     0.278 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.338 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0419 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7987
      Log Koc:  3.902 

 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 = 1.967 (BCF = 92.61)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.734E+005  hours   (4.056E+004 days)
    Half-Life from Model Lake : 1.062E+007  hours   (4.425E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       0.0057          6.68         1000       
   Water     9.44            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.735           1.3e+004     0          
     Persistence Time: 2.76e+003 hr




                    

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