ChemSpider 2D Image | Corticosterone | C21H30O4

Corticosterone

  • Molecular FormulaC21H30O4
  • Average mass346.461 Da
  • Monoisotopic mass346.214417 Da
  • ChemSpider ID5550
  • defined stereocentres - 7 of 7 defined stereocentres


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Featured data source



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

Corticosterone [Wiki]
(11b)-11,21-Dihydroxypregn-4-ene-3,20-dione
(11β)-11,21-Dihydroxypregn-4-en-3,20-dion [German] [ACD/IUPAC Name]
(11β)-11,21-Dihydroxypregn-4-ene-3,20-dione [ACD/IUPAC Name]
(11β)-11,21-Dihydroxyprégn-4-ène-3,20-dione [French] [ACD/IUPAC Name]
11b,21-Dihydroxy-4-pregnene-3,20-dione
11b,21-Dihydroxypregn-4-ene-3,20-dione
11b,21-Dihydroxyprogesterone
200-019-6 [EINECS]
4-08-00-02907 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

27840_FLUKA [DBID]
46148_RIEDEL [DBID]
AIDS166743 [DBID]
AIDS-166743 [DBID]
BRN 2339601 [DBID]
C02140 [DBID]
C2505_SIGMA [DBID]
CCRIS 6753 [DBID]
CHEBI:16827 [DBID]
CMC_13412 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 529.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.5±6.0 kJ/mol
Flash Point: 288.0±26.6 °C
Index of Refraction: 1.576
Molar Refractivity: 94.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.29
ACD/KOC (pH 5.5): 331.29
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 23.29
ACD/KOC (pH 7.4): 331.29
Polar Surface Area: 75 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 52.2±5.0 dyne/cm
Molar Volume: 284.3±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) =  1.99
    Log Kow (Exper. database match) =  1.94
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.19E-012  (Modified Grain method)
    MP  (exp database):  181 deg C
    Subcooled liquid VP: 3.45E-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):  143.4
       log Kow used: 1.94 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  199 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & VALVANI,SC (1980)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  256.18 mg/L
    Wat Sol (Exper. database match) =  199.00
       Exper. Ref:  YALKOWSKY,SH & VALVANI,SC (1980)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.604E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (exp database)
  Log Kaw used:  -7.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5459
   Biowin2 (Non-Linear Model)     :   0.0175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2843  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2554  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6311
   Biowin6 (MITI Non-Linear Model):   0.1827
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2002
 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):  4.6E-008 Pa (3.45E-010 mm Hg)
  Log Koa (Koawin est  ): 9.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  65.2 
       Octanol/air (Koa) model:  0.00141 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.5771 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.111 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    :  23.35
      Log Koc:  1.368 

 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 = 0.794 (BCF = 6.22)
       log Kow used: 1.94 (expkow database)

 Volatilization from Water:
    Henry LC:  3.7E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.945E+006  hours   (1.227E+005 days)
    Half-Life from Model Lake : 3.213E+007  hours   (1.339E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       0.101           2.03         1000       
   Water     30.5            900          1000       
   Soil      69.3            1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 862 hr




                    

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