ChemSpider 2D Image | Hydrocortisone succinate | C25H34O8

Hydrocortisone succinate

  • Molecular FormulaC25H34O8
  • Average mass462.533 Da
  • Monoisotopic mass462.225372 Da
  • ChemSpider ID15760

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(11b)-21-(3-Carboxy-1-oxopropoxy)-11,17-dihydroxypreg-4-ene-3,20-dione
11β,17α,21-Trihydroxy-4-pregnene-3,20-dione 21-hemisuccinate
218-612-3 [EINECS]
4-{[(11β)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl]oxy}-4-oxobutanoic acid [ACD/IUPAC Name]
4-{[(11β)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl]oxy}-4-oxobutansäure [German] [ACD/IUPAC Name]
4-{2-[(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethoxy}-4-oxobutanoic acid
83784-20-7 [RN]
Acide 4-{[(11β)-11,17-dihydroxy-3,20-dioxoprégn-4-én-21-yl]oxy}-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[(11β)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl] ester [ACD/Index Name]
Cortisol 21-(Hydrogen Succinate)
More...

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

AIDS031422 [DBID]
AIDS-031422 [DBID]
C12888 [DBID]
D01442 [DBID]
H2882_SIGMA [DBID]
MLS000028530 [DBID]
SMR000058328 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 685.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 115.0±6.0 kJ/mol
Flash Point: 231.1±25.0 °C
Index of Refraction: 1.587
Molar Refractivity: 116.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 1.04
ACD/KOC (pH 5.5): 16.01
ACD/LogD (pH 7.4): -1.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 138 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 62.1±5.0 dyne/cm
Molar Volume: 345.6±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) =  2.10
    Log Kow (Exper. database match) =  2.11
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.82E-017  (Modified Grain method)
    Subcooled liquid VP: 2.62E-014 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):  48.63
       log Kow used: 2.11 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.16E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.535E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (exp database)
  Log Kaw used:  -14.599  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3948
   Biowin2 (Non-Linear Model)     :   0.0220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1605  (months      )
   Biowin4 (Primary Survey Model) :   3.4196  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8036
   Biowin6 (MITI Non-Linear Model):   0.2921
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2960
 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):  3.49E-012 Pa (2.62E-014 mm Hg)
  Log Koa (Koawin est  ): 16.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.59E+005 
       Octanol/air (Koa) model:  1.26E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.5751 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.120 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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.459E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.498  days   
  Kb Half-Life at pH 7:      54.977  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.11 (expkow database)

 Volatilization from Water:
    Henry LC:  6.16E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.044E+013  hours   (8.517E+011 days)
    Half-Life from Model Lake :  2.23E+014  hours   (9.291E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       0.0189          2.05         1000       
   Water     22.3            1.44e+003    1000       
   Soil      77.5            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 1.71e+003 hr

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