ChemSpider 2D Image | 17,21-Dihydroxypregnenolone | C21H32O4

17,21-Dihydroxypregnenolone

  • Molecular FormulaC21H32O4
  • Average mass348.476 Da
  • Monoisotopic mass348.230072 Da
  • ChemSpider ID167253
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(3β)-3,17,21-Trihydroxypregn-5-en-20-on [German] [ACD/IUPAC Name]
(3β)-3,17,21-Trihydroxypregn-5-en-20-one [ACD/IUPAC Name]
(3β)-3,17,21-Trihydroxyprégn-5-én-20-one [French] [ACD/IUPAC Name]
1167-48-2 [RN]
17,21-Dihydroxypregnenolone
17α,21-Dihydroxypregnenolone
3b,17a,21-trihydroxypregn-5-en-20-one
Pregn-5-en-20-one, 3,17,21-trihydroxy-, (3β)- [ACD/Index Name]
(3B)-3,17,21-TRIHYDROXY-PREGN-5-EN-20-ONE
1-[(1S,2R,5S,10R,11S,14R,15S)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]-2-hydroxyethan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1644H18038 [DBID]
CHEBI:27832 [DBID]
UNII:1644H18038 [DBID]
UNII-1644H18038 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 519.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.1±6.0 kJ/mol
Flash Point: 281.9±26.6 °C
Index of Refraction: 1.586
Molar Refractivity: 95.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 152.98
ACD/KOC (pH 5.5): 1274.56
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 152.97
ACD/KOC (pH 7.4): 1274.55
Polar Surface Area: 78 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 54.8±5.0 dyne/cm
Molar Volume: 284.5±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-012  (Modified Grain method)
    Subcooled liquid VP: 1.67E-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):  8.28
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  117.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.346E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -1.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3541
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0902  (months      )
   Biowin4 (Primary Survey Model) :   3.1213  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5823
   Biowin6 (MITI Non-Linear Model):   0.1645
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3020
 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):  2.23E-008 Pa (1.67E-010 mm Hg)
  Log Koa (Koawin est  ): 5.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  135 
       Octanol/air (Koa) model:  5.07E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  4.06E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.6312 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.055 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  389
      Log Koc:  2.590 

 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 = 1.900 (BCF = 79.36)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  0.000284 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.753  hours
    Half-Life from Model Lake :      219.3  hours   (9.137 days)

 Removal In Wastewater Treatment:
    Total removal:              20.58  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.83  percent
    Total to Air:               10.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.076           1.35         1000       
   Water     9.3             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.591           1.3e+004     0          
     Persistence Time: 1.33e+003 hr




                    

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