ChemSpider 2D Image | 11-Dehydrocorticosterone | C21H28O4

11-Dehydrocorticosterone

  • Molecular FormulaC21H28O4
  • Average mass344.445 Da
  • Monoisotopic mass344.198761 Da
  • ChemSpider ID4470861
  • defined stereocentres - 6 of 6 defined stereocentres


More details:



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

11-Dehydrocorticosteron
11-Dehydrocorticosterone [Wiki]
11-Oxo-11-deoxycorticosterone
17-(1-Keto-2-hydroxyethyl)-D4-androsten-3,11-dione
17-Deoxycortisone
200-776-2 [EINECS]
21-Hydroxypregn-4-en-3,11,20-trion [German] [ACD/IUPAC Name]
21-Hydroxypregn-4-ene-3,11,20-trione [ACD/IUPAC Name]
21-Hydroxyprégn-4-ène-3,11,20-trione [French] [ACD/IUPAC Name]
72-23-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 9702 [DBID]
  • Miscellaneous
    • Chemical Class:

      An 11-oxo steroid that is corticosterone in which the hydroxy substituent at the 11<stereo>beta</stereo> position has been oxidised to give the corresponding ketone. ChEBI CHEBI:78600

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

Density: 1.2±0.1 g/cm3
Boiling Point: 530.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.6±6.0 kJ/mol
Flash Point: 288.4±26.6 °C
Index of Refraction: 1.568
Molar Refractivity: 92.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.59
ACD/KOC (pH 5.5): 259.87
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.59
ACD/KOC (pH 7.4): 259.87
Polar Surface Area: 71 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 50.3±5.0 dyne/cm
Molar Volume: 283.2±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-011  (Modified Grain method)
    MP  (exp database):  183.5 deg C
    Subcooled liquid VP: 1.29E-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):  661.2
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  245.45 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 :   3.87E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.967E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -9.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3949
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1063  (months      )
   Biowin4 (Primary Survey Model) :   3.1067  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5813
   Biowin6 (MITI Non-Linear Model):   0.1853
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7643
 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):  1.72E-007 Pa (1.29E-009 mm Hg)
  Log Koa (Koawin est  ): 11.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.4 
       Octanol/air (Koa) model:  0.0914 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.88 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.0407 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.156 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  771.8
      Log Koc:  2.887 

 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 = 0.666 (BCF = 4.636)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.808E+008  hours   (1.17E+007 days)
    Half-Life from Model Lake : 3.063E+009  hours   (1.276E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.0152          2.11         1000       
   Water     29.4            1.44e+003    1000       
   Soil      70.5            2.88e+003    1000       
   Sediment  0.0917          1.3e+004     0          
     Persistence Time: 1.52e+003 hr




                    

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