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Search term: Cortisone acetate (Found by approved synonym)
ChemSpider 2D Image | GM9140000 | C23H30O6

GM9140000

  • Molecular FormulaC23H30O6
  • Average mass402.481 Da
  • Monoisotopic mass402.204254 Da
  • ChemSpider ID5543

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

17-Hydroxy-3,11,20-trioxopregn-4-en-21-yl acetate [ACD/IUPAC Name]
17-Hydroxy-3,11,20-trioxopregn-4-en-21-yl-acetat [German] [ACD/IUPAC Name]
17α,21-Dihydroxy-4-pregnene-3,11,20-trione 21-acetate
2-[(1R,3aS,3bS,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-7,10-dioxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate
2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl acetate
2-[(8S,9S,10R,13S,14S,17R)-17-Hydroxy-10,13-dimethyl-3,11-dioxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethylacetat
200-006-5 [EINECS]
21-Acetoxy-4-pregnen-17α-ol-3,11,20-trione
4-Pregnene-17α,21-diol-3,11,20-trione 21-acetate
4-Pregnene-3,11,20-trione, 17α,21-dihydroxy-, 21-acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2067543 [DBID]
883WKN7W8X [DBID]
AIDS059765 [DBID]
AIDS-059765 [DBID]
C08173 [DBID]
C3130_SIGMA [DBID]
CCRIS 3661 [DBID]
D00973 [DBID]
EU-0100271 [DBID]
MLS000069478 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Glucocorticoid Receptor agonist TargetMol T0034

    • Chemical Class:

      Hormone EU-OpenScreen [C 3130]

    • Bio Activity:

      Cortisone acetate (17-hydroxy-11-dehydrocorticosterone), a 21-carbon steroid hormone, is one of the main hormones released by the adrenal gland in response to stress. MedChem Express
      Cortisone acetate (17-hydroxy-11-dehydrocorticosterone), a 21-carbon steroid hormone, is one of the main hormones released by the adrenal gland in response to stress.; IC50 Value: ; Target: Glucocorti coid Receptor; in vitro: Cortisone suppressed this apoptosis at a concentration range of 1-10,000 ng/ml (2.8-28,000 nM) dose-dependently. MedChem Express HY-17461A
      Cortisone acetate (17-hydroxy-11-dehydrocorticosterone), a 21-carbon steroid hormone, is one of the main hormones released by the adrenal gland in response to stress.;IC50 Value: ;Target: Glucocorticoid Receptor;In vitro: Cortisone suppressed this apoptosis at a concentration range of 1-10,000 ng/ml (2.8-28,000 nM) dose-dependently. Suppression of cortisol-induced apoptosis by cortisonewas consistently observed in PBMCs derived from 16 healthy subjects. Examination for inhibitory activities of the steroids against [3H]dexamethasone binding to PBMCs suggested that cortisone can bind cellular GC-receptors (GC-Rs), but the affinity of cortisone to GCRs is 1/30 or less than that of cortisol [1]. Apoptosis was also readily induced in primary cultures of third trimester decidual cells when treated with cortisol, cortisone, or dexamethasone (all 100 nM for 24 h) [2]. ;In vivo: The effects of a single dose of cortisone acetate (5 or 10 mg/100 g body weight) on B cells were examined in yo MedChem Express HY-17461A
      Endocrinology/ Hormones TargetMol T0034
      Glucocorticoid Receptor MedChem Express HY-17461A
      Glucocorticoid Receptor TargetMol T0034
      GPCR/G protein MedChem Express HY-17461A
      GPCR/G protein; MedChem Express HY-17461A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 577.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.2±6.0 kJ/mol
Flash Point: 197.3±23.6 °C
Index of Refraction: 1.566
Molar Refractivity: 103.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 28.59
ACD/KOC (pH 5.5): 383.69
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.59
ACD/KOC (pH 7.4): 383.68
Polar Surface Area: 98 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 318.2±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) =  2.14
    Log Kow (Exper. database match) =  2.10
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.26E-013  (Modified Grain method)
    MP  (exp database):  222 deg C
    Subcooled liquid VP: 1.19E-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):  153.9
       log Kow used: 2.10 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  20 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.75 mg/L
    Wat Sol (Exper. database match) =  20.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.51E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.186E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (exp database)
  Log Kaw used:  -11.575  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1988
   Biowin2 (Non-Linear Model)     :   0.0057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7461  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9690  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6468
   Biowin6 (MITI Non-Linear Model):   0.2374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1784
 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):  1.59E-008 Pa (1.19E-010 mm Hg)
  Log Koa (Koawin est  ): 13.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  189 
       Octanol/air (Koa) model:  11.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.3431 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.185 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    :  310.4
      Log Koc:  2.492 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.998E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.016  days   
  Kb Half-Life at pH 7:      40.159  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.917 (BCF = 8.26)
       log Kow used: 2.10 (expkow database)

 Volatilization from Water:
    Henry LC:  6.51E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.804E+010  hours   (7.518E+008 days)
    Half-Life from Model Lake : 1.968E+011  hours   (8.201E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       0.00318         2.16         1000       
   Water     21              4.32e+003    1000       
   Soil      78.9            8.64e+003    1000       
   Sediment  0.097           3.89e+004    0          
     Persistence Time: 3.15e+003 hr

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