ChemSpider 2D Image | 21-Hydroxypregnenolone | C21H32O3

21-Hydroxypregnenolone

  • Molecular FormulaC21H32O3
  • Average mass332.477 Da
  • Monoisotopic mass332.235138 Da
  • ChemSpider ID216208
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(3β)-3,21-Dihydroxypregn-5-en-20-on [German] [ACD/IUPAC Name]
(3β)-3,21-Dihydroxypregn-5-en-20-one [ACD/IUPAC Name]
(3β)-3,21-Dihydroxyprégn-5-én-20-one [French] [ACD/IUPAC Name]
1164-98-3 [RN]
21-Hydroxypregnenolone [Wiki]
A1L3K6161X
Pregn-5-en-20-one, 3,21-dihydroxy-, (3β)- [ACD/Index Name]
(3b)-3,21-dihydroxy-Pregn-5-en-20-one
1-(10,13-dimethyl-3-oxidanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxidanyl-ethanone
21-hydroxypregnanolone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:28043 [DBID]
NSC60793 [DBID]
ZINC04743114 [DBID]
  • Miscellaneous
    • Chemical Class:

      A hydroxypregnenolone that is pregnenolone which has been substituted by a hydroxy group at position 21. ChEBI CHEBI:28043

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

Density: 1.2±0.1 g/cm3
Boiling Point: 483.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.2±6.0 kJ/mol
Flash Point: 260.2±25.2 °C
Index of Refraction: 1.567
Molar Refractivity: 93.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 246.32
ACD/KOC (pH 5.5): 1792.44
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 246.32
ACD/KOC (pH 7.4): 1792.44
Polar Surface Area: 58 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 48.6±5.0 dyne/cm
Molar Volume: 287.4±5.0 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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.5E-011  (Modified Grain method)
    Subcooled liquid VP: 3.64E-009 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):  4.965
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89.019 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.490E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -4.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5457
   Biowin2 (Non-Linear Model)     :   0.0330
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3376  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2978  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5747
   Biowin6 (MITI Non-Linear Model):   0.1556
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9283
 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):  4.85E-007 Pa (3.64E-009 mm Hg)
  Log Koa (Koawin est  ): 7.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.18 
       Octanol/air (Koa) model:  1.85E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.00148 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.9000 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.044 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  249.8
      Log Koc:  2.398 

 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 = 2.186 (BCF = 153.6)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      588.4  hours   (24.52 days)
    Half-Life from Model Lake :       6572  hours   (273.8 days)

 Removal In Wastewater Treatment:
    Total removal:              20.15  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.83  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0546          1.34         1000       
   Water     17              900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  2.22            8.1e+003     0          
     Persistence Time: 1.11e+003 hr




                    

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