ChemSpider 2D Image | 3b,15b,17a-Trihydroxy-5-pregnen-20-one | C21H32O4

3b,15b,17a-Trihydroxy-5-pregnen-20-one

  • Molecular FormulaC21H32O4
  • Average mass348.476 Da
  • Monoisotopic mass348.230072 Da
  • ChemSpider ID117725

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3β,15β)-3,15,17-Trihydroxypregn-5-en-20-one
(3β,15β)-3,15,17-Trihydroxypregn-5-en-20-on [German] [ACD/IUPAC Name]
(3β,15β)-3,15,17-Trihydroxypregn-5-en-20-one [ACD/IUPAC Name]
(3β,15β)-3,15,17-Trihydroxyprégn-5-én-20-one [French] [ACD/IUPAC Name]
3b,15b,17a-Trihydroxy-5-pregnen-20-one
3β,15β,17α-Trihydroxy-5-pregnen-20-one
80380-40-1 [RN]
Pregn-5-en-20-one, 3,15,17-trihydroxy-, (3β,15β)- [ACD/Index Name]
(3B,15B)-3,15,17-TRIHYDROXY-PREGN-5-EN-20-ONE
1-[(3S,8R,9S,10R,13S,14S,15R,17R)-3,15,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 518.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.0±6.0 kJ/mol
Flash Point: 281.5±26.6 °C
Index of Refraction: 1.584
Molar Refractivity: 95.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.77
ACD/KOC (pH 5.5): 554.08
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.77
ACD/KOC (pH 7.4): 554.08
Polar Surface Area: 78 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 285.1±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-012  (Modified Grain method)
    Subcooled liquid VP: 2.85E-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):  88.23
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3470.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.65E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.354E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -5.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.736
      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)    :   0.5260
   Biowin6 (MITI Non-Linear Model):   0.0831
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2481
 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):  3.8E-008 Pa (2.85E-010 mm Hg)
  Log Koa (Koawin est  ): 7.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  78.9 
       Octanol/air (Koa) model:  1.34E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.00107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.9515 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.027 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    :  332.9
      Log Koc:  2.522 

 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 = 0.973 (BCF = 9.398)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  6.65E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.644E+004  hours   (684.9 days)
    Half-Life from Model Lake : 1.795E+005  hours   (7478 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       0.052           1.32         1000       
   Water     26.1            1.44e+003    1000       
   Soil      73.7            2.88e+003    1000       
   Sediment  0.129           1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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