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ChemSpider 2D Image | Cortisone | C21H28O5

Cortisone

  • Molecular FormulaC21H28O5
  • Average mass360.444 Da
  • Monoisotopic mass360.193665 Da
  • ChemSpider ID193441
  • defined stereocentres - 6 of 6 defined stereocentres


More details:



Featured data source



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

Cortisone [Wiki]
1368
17,21-Dihydroxypregn-4-en-3,11,20-trion [German] [ACD/IUPAC Name]
17,21-Dihydroxypregn-4-ene-3,11,20-trione [ACD/IUPAC Name]
17,21-Dihydroxyprégn-4-ène-3,11,20-trione [French] [ACD/IUPAC Name]
17a,21-Dihydroxy-4-pregnene-3,11,20-trione
17α,21-dihydroxy-4-pregnene-3,11,20-trione
17α-Hydroxy-11-dehydrocorticosterone
200-162-4 [EINECS]
More...

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

Prestwick_132 [DBID]
AI3-52938 [DBID]
AIDS159843 [DBID]
AIDS-159843 [DBID]
C00762 [DBID]
C2755_SIGMA [DBID]
CHEBI:16962 [DBID]
EU-0100240 [DBID]
MLS000028540 [DBID]
NCI60_042165 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 567.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.9±6.0 kJ/mol
Flash Point: 311.2±26.6 °C
Index of Refraction: 1.587
Molar Refractivity: 94.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.44
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 7.56
ACD/KOC (pH 5.5): 148.03
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.56
ACD/KOC (pH 7.4): 148.03
Polar Surface Area: 92 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 56.8±5.0 dyne/cm
Molar Volume: 280.3±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) =  1.81
    Log Kow (Exper. database match) =  1.47
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-013  (Modified Grain method)
    MP  (exp database):  222 deg C
    Subcooled liquid VP: 5.78E-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):  297.4
       log Kow used: 1.47 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  280 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  322.11 mg/L
    Wat Sol (Exper. database match) =  280.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.03E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.192E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (exp database)
  Log Kaw used:  -7.608  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2034
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8588  (months      )
   Biowin4 (Primary Survey Model) :   2.9302  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5888
   Biowin6 (MITI Non-Linear Model):   0.1955
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1379
 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):  7.71E-009 Pa (5.78E-011 mm Hg)
  Log Koa (Koawin est  ): 9.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  389 
       Octanol/air (Koa) model:  0.000294 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.023 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.7719 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.169 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    :  36.36
      Log Koc:  1.561 

 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 = 0.432 (BCF = 2.703)
       log Kow used: 1.47 (expkow database)

 Volatilization from Water:
    Henry LC:  6.03E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.843E+006  hours   (7.681E+004 days)
    Half-Life from Model Lake : 2.011E+007  hours   (8.379E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.0993          2.13         1000       
   Water     41.3            1.44e+003    1000       
   Soil      58.5            2.88e+003    1000       
   Sediment  0.104           1.3e+004     0          
     Persistence Time: 921 hr




                    

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