ChemSpider 2D Image | hydrocortisone aceponate | C26H36O7

hydrocortisone aceponate

  • Molecular FormulaC26H36O7
  • Average mass460.560 Da
  • Monoisotopic mass460.246094 Da
  • ChemSpider ID62148

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(11β)-21-Acetoxy-11-hydroxy-3,20-dioxopregn-4-en-17-yl propionate [ACD/IUPAC Name]
(11β)-21-Acetoxy-11-hydroxy-3,20-dioxopregn-4-en-17-ylpropionat [German] [ACD/IUPAC Name]
11b,17,21-Trihydroxypregn-4-ene-3,20-dione 21-Acetate 17-Propionate
2340UP1L2G
74050-20-7 [RN]
hydrocortisone aceponate [INN]
Hydrocortisone aceponate [INN]
Pregn-4-ene-3,20-dione, 21-(acetyloxy)-11-hydroxy-17-(1-oxopropoxy)-, (11β)- [ACD/Index Name]
Propionate de (11β)-21-acétoxy-11-hydroxy-3,20-dioxoprégn-4-én-17-yle [French] [ACD/IUPAC Name]
[(8S,9S,10R,11S,13S,14S,17R)-17-(2-acetoxyacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5847 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 589.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.7 mmHg at 25°C
    Enthalpy of Vaporization: 101.0±6.0 kJ/mol
    Flash Point: 192.4±23.6 °C
    Index of Refraction: 1.553
    Molar Refractivity: 119.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 245.95
    ACD/KOC (pH 5.5): 1790.48
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 245.95
    ACD/KOC (pH 7.4): 1790.48
    Polar Surface Area: 107 Å2
    Polarizability: 47.3±0.5 10-24cm3
    Surface Tension: 50.9±5.0 dyne/cm
    Molar Volume: 373.2±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-013  (Modified Grain method)
    Subcooled liquid VP: 4.55E-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):  10.01
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  140.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.95E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.155E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -13.437  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4972
   Biowin2 (Non-Linear Model)     :   0.4182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9404  (months      )
   Biowin4 (Primary Survey Model) :   3.2659  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9234
   Biowin6 (MITI Non-Linear Model):   0.5232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4960
 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):  6.07E-009 Pa (4.55E-011 mm Hg)
  Log Koa (Koawin est  ): 16.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  495 
       Octanol/air (Koa) model:  7.71E+003 
   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 = 113.1963 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.134 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    :  166.8
      Log Koc:  2.222 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.078E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.860  days   
  Kb Half-Life at pH 7:      38.602  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.658 (BCF = 45.54)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  8.95E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.404E+012  hours   (5.85E+010 days)
    Half-Life from Model Lake : 1.532E+013  hours   (6.381E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       0.000128        2.07         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.302           1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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