ChemSpider 2D Image | Methylprednisolone 17-hemisuccinate | C26H34O8

Methylprednisolone 17-hemisuccinate

  • Molecular FormulaC26H34O8
  • Average mass474.543 Da
  • Monoisotopic mass474.225372 Da
  • ChemSpider ID56715
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

4-{[(6α,11β)-11,21-Dihydroxy-6-methyl-3,20-dioxopregna-1,4-dien-17-yl]oxy}-4-oxobutanoic acid [ACD/IUPAC Name]
4-{[(6α,11β)-11,21-Dihydroxy-6-methyl-3,20-dioxopregna-1,4-dien-17-yl]oxy}-4-oxobutansäure [German] [ACD/IUPAC Name]
77074-42-1 [RN]
Acide 4-{[(6α,11β)-11,21-dihydroxy-6-méthyl-3,20-dioxoprégna-1,4-dién-17-yl]oxy}-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[(6α,11β)-11,21-dihydroxy-6-methyl-3,20-dioxopregna-1,4-dien-17-yl] ester [ACD/Index Name]
Methylprednisolone 17-hemisuccinate
[2921-57-5]
2921-57-5 [RN]
4-[[(6S,8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxy-1-oxoethyl)-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
4-[[(6S,8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

B8V07359RT [DBID]
UNII:B8V07359RT [DBID]
UNII-B8V07359RT [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 679.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.1±6.0 kJ/mol
Flash Point: 226.9±25.0 °C
Index of Refraction: 1.593
Molar Refractivity: 120.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 1.39
ACD/KOC (pH 5.5): 21.02
ACD/LogD (pH 7.4): -0.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 138 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 61.5±5.0 dyne/cm
Molar Volume: 355.6±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-017  (Modified Grain method)
    Subcooled liquid VP: 6.25E-015 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):  27.82
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.173 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 :   3.83E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.828E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -14.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5478
   Biowin2 (Non-Linear Model)     :   0.0548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2939  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5317  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8950
   Biowin6 (MITI Non-Linear Model):   0.2709
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9904
 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):  8.33E-013 Pa (6.25E-015 mm Hg)
  Log Koa (Koawin est  ): 17.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.6E+006 
       Octanol/air (Koa) model:  3.13E+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 =  75.4536 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.701 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    :  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 :  6.974E-002  L/mol-sec
  Kb Half-Life at pH 8:     115.022  days   
  Kb Half-Life at pH 7:       3.149  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.33E+013  hours   (1.388E+012 days)
    Half-Life from Model Lake : 3.633E+014  hours   (1.514E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       0.0519          2.93         1000       
   Water     20.8            900          1000       
   Soil      79              1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 1.25e+003 hr




                    

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