ChemSpider 2D Image | (11beta,20S)-11,20,21-Trihydroxypregn-4-en-3-one | C21H32O4

(11β,20S)-11,20,21-Trihydroxypregn-4-en-3-one

  • Molecular FormulaC21H32O4
  • Average mass348.476 Da
  • Monoisotopic mass348.230072 Da
  • ChemSpider ID168123

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(11β,20S)-11,20,21-Trihydroxypregn-4-en-3-on [German] [ACD/IUPAC Name]
(11β,20S)-11,20,21-Trihydroxypregn-4-en-3-one [ACD/IUPAC Name]
(11β,20S)-11,20,21-Trihydroxyprégn-4-én-3-one [French] [ACD/IUPAC Name]
Pregn-4-en-3-one, 11,20,21-trihydroxy-, (11β)-
Pregn-4-en-3-one, 11,20,21-trihydroxy-, (11β,20S)- [ACD/Index Name]
20-Dhcs
20-Dihydrocorticosterone
35531-74-9 [RN]
4-Pregnene-11,20,21-triol-3-one

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 549.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.3±6.0 kJ/mol
Flash Point: 300.0±26.6 °C
Index of Refraction: 1.583
Molar Refractivity: 95.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.85
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.13
ACD/KOC (pH 5.5): 182.63
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.13
ACD/KOC (pH 7.4): 182.63
Polar Surface Area: 78 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 54.1±5.0 dyne/cm
Molar Volume: 285.3±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.72E-013  (Modified Grain method)
    Subcooled liquid VP: 5.56E-011 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):  282.4
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5273.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.091E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -9.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6968
   Biowin2 (Non-Linear Model)     :   0.0769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4623  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4042  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6178
   Biowin6 (MITI Non-Linear Model):   0.1846
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8413
 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):  7.41E-009 Pa (5.56E-011 mm Hg)
  Log Koa (Koawin est  ): 11.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  405 
       Octanol/air (Koa) model:  0.0275 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.687 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.4973 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.015 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  412.9
      Log Koc:  2.616 

 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 = 0.518 (BCF = 3.292)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  8.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.315E+008  hours   (5.48E+006 days)
    Half-Life from Model Lake : 1.435E+009  hours   (5.978E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.102           1.87         1000       
   Water     37.6            900          1000       
   Soil      62.2            1.8e+003     1000       
   Sediment  0.0997          8.1e+003     0          
     Persistence Time: 774 hr

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