ChemSpider 2D Image | TU5548000 | C21H32O3

TU5548000

  • Molecular FormulaC21H32O3
  • Average mass332.477 Da
  • Monoisotopic mass332.235138 Da
  • ChemSpider ID82579

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3β)-3,17-Dihydroxypregn-5-en-20-on [German] [ACD/IUPAC Name]
(3β)-3,17-Dihydroxypregn-5-en-20-one [ACD/IUPAC Name]
(3β)-3,17-Dihydroxyprégn-5-én-20-one [French] [ACD/IUPAC Name]
1-[(1R,3aS,3bR,7S,9aR,9bS,11aS)-1,7-dihydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]ethan-1-one
17-Hydroxypregnenolone
17α-HYDROXYPREGNENOLONE
206-862-6 [EINECS]
3b,17a-Dihydroxypregn-5-en-20-one
3b,17-Dihydroxy-5-pregnen-20-one
3b,17-dihydroxy-Pregn-5-en-20-one
More...

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

77ME40334S [DBID]
CHEBI:28750 [DBID]
CMC_13421 [DBID]
MLS000069534 [DBID]
NSC 63853 [DBID]
SMR000058627 [DBID]
UNII:77ME40334S [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: 478.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 85.6±6.0 kJ/mol
    Flash Point: 257.2±25.2 °C
    Index of Refraction: 1.568
    Molar Refractivity: 93.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 336.93
    ACD/KOC (pH 5.5): 2242.95
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 336.93
    ACD/KOC (pH 7.4): 2242.95
    Polar Surface Area: 58 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 48.3±5.0 dyne/cm
    Molar Volume: 287.2±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-010  (Modified Grain method)
    Subcooled liquid VP: 1.08E-008 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):  5.345
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  130.74 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]:  2.218E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -4.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2030
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9655  (months      )
   Biowin4 (Primary Survey Model) :   3.0149  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4197
   Biowin6 (MITI Non-Linear Model):   0.0706
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5403
 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):  1.44E-006 Pa (1.08E-008 mm Hg)
  Log Koa (Koawin est  ): 7.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08 
       Octanol/air (Koa) model:  1.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.00135 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.1414 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.077 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): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  201.3
      Log Koc:  2.304 

 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 = 2.158 (BCF = 143.7)
       log Kow used: 3.71 (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:              18.83  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.52  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       0.0369          1.36         1000       
   Water     13.5            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  1.97            1.3e+004     0          
     Persistence Time: 1.68e+003 hr

    Click to predict properties on the Chemicalize site


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