ChemSpider 2D Image | Methylprednisolone aceponate | C27H36O7

Methylprednisolone aceponate

  • Molecular FormulaC27H36O7
  • Average mass472.570 Da
  • Monoisotopic mass472.246094 Da
  • ChemSpider ID56717
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(6a,11b)-21-(Acetyloxy)-11-hydroxy-6-methyl-17-(1-oxopropoxy)pregna-1,4-diene-3,20-dione
(6α,11β)-21-(acetyloxy)-11-hydroxy-6-methyl-3,20-dioxopregna-1,4-dien-17-yl propanoate
(6α,11β)-21-Acetoxy-11-hydroxy-6-methyl-3,20-dioxopregna-1,4-dien-17-yl propionate [ACD/IUPAC Name]
(6α,11β)-21-Acetoxy-11-hydroxy-6-methyl-3,20-dioxopregna-1,4-dien-17-ylpropionat [German] [ACD/IUPAC Name]
11b,17,21-Trihydroxy-6a-methylpregna-1,4-diene-3,20-dione 21-Acetate 17-Propionate
86401-95-8 [RN]
Aceponate de methylprednisolone [French] [INN]
Aceponato de metilprednisolona [Spanish] [INN]
ET54W9J4U2
Methylprednisolone aceponate [INN] [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5524 [DBID]
SH 440 [DBID]
ZK 91588 [DBID]
BRN 5663614 [DBID]
SH-440 [DBID]
ZK-91588 [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: 595.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.8 mmHg at 25°C
    Enthalpy of Vaporization: 101.9±6.0 kJ/mol
    Flash Point: 193.1±23.6 °C
    Index of Refraction: 1.560
    Molar Refractivity: 123.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.01
    ACD/LogD (pH 5.5): 3.46
    ACD/BCF (pH 5.5): 250.74
    ACD/KOC (pH 5.5): 1815.40
    ACD/LogD (pH 7.4): 3.46
    ACD/BCF (pH 7.4): 250.74
    ACD/KOC (pH 7.4): 1815.40
    Polar Surface Area: 107 Å2
    Polarizability: 49.1±0.5 10-24cm3
    Surface Tension: 50.6±5.0 dyne/cm
    Molar Volume: 383.2±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) =  3.27
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  529.77  (Adapted Stein & Brown method)
        Melting Pt (deg C):  226.50  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.57E-013  (Modified Grain method)
        Subcooled liquid VP: 2.28E-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):  5.641
           log Kow used: 3.27 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  37.47 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 :   5.57E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.731E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.27  (KowWin est)
      Log Kaw used:  -13.643  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.913
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4915
       Biowin2 (Non-Linear Model)     :   0.3774
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9139  (months      )
       Biowin4 (Primary Survey Model) :   3.2485  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8537
       Biowin6 (MITI Non-Linear Model):   0.2657
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.3232
     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):  3.04E-009 Pa (2.28E-011 mm Hg)
      Log Koa (Koawin est  ): 16.913
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  987 
           Octanol/air (Koa) model:  2.01E+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 =  72.7439 E-12 cm3/molecule-sec
          Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.764 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
          Half-Life =     0.873 Days (at 7E11 mol/cm3)
          Half-Life =     20.955 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    :  275.8
          Log Koc:  2.441 
    
     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 = 1.814 (BCF = 65.23)
           log Kow used: 3.27 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.57E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.285E+012  hours   (9.521E+010 days)
        Half-Life from Model Lake : 2.493E+013  hours   (1.039E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               8.76  percent
        Total biodegradation:        0.15  percent
        Total sludge adsorption:     8.62  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       0.000159        3.02         1000       
       Water     9.73            1.44e+003    1000       
       Soil      89.8            2.88e+003    1000       
       Sediment  0.47            1.3e+004     0          
         Persistence Time: 2.77e+003 hr
    
    
    
    
                        

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