ChemSpider 2D Image | Meprednisone Acetate | C24H30O6

Meprednisone Acetate

  • Molecular FormulaC24H30O6
  • Average mass414.491 Da
  • Monoisotopic mass414.204254 Da
  • ChemSpider ID92124

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(16β)-21-(Acetyloxy)-17-hydroxy-16-methylpregna-1,4-diene-3,11,20-trione
(16β)-17-Hydroxy-16-methyl-3,11,20-trioxopregna-1,4-dien-21-yl acetate [ACD/IUPAC Name]
(16β)-17-Hydroxy-16-methyl-3,11,20-trioxopregna-1,4-dien-21-yl-acetat [German] [ACD/IUPAC Name]
1106-03-2 [RN]
214-167-4 [EINECS]
Acétate de (16β)-17-hydroxy-16-méthyl-3,11,20-trioxoprégna-1,4-dién-21-yle [French] [ACD/IUPAC Name]
Meprednisone Acetate
Pregna-1,4-diene-3,11,20-trione, 21-(acetyloxy)-17-hydroxy-16-methyl-, (16β)- [ACD/Index Name]
[2-[(8S,9S,10R,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
[2-[(8S,9S,10R,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

14GPV9B997 [DBID]
UNII:14GPV9B997 [DBID]
UNII-14GPV9B997 [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: 584.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.2±6.0 kJ/mol
Flash Point: 198.1±23.6 °C
Index of Refraction: 1.574
Molar Refractivity: 108.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 81.56
ACD/KOC (pH 5.5): 812.53
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 81.56
ACD/KOC (pH 7.4): 812.52
Polar Surface Area: 98 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 328.3±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89E-013  (Modified Grain method)
    Subcooled liquid VP: 5.95E-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):  79.92
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.338 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 :   4.06E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.337E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -11.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1931
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7196  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9517  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5771
   Biowin6 (MITI Non-Linear Model):   0.0931
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0055
 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):  7.93E-009 Pa (5.95E-011 mm Hg)
  Log Koa (Koawin est  ): 14.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  378 
       Octanol/air (Koa) model:  33.1 
   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 =  69.7419 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.840 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    :  519.6
      Log Koc:  2.716 

 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 = 1.106 (BCF = 12.77)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.936E+010  hours   (1.223E+009 days)
    Half-Life from Model Lake : 3.203E+011  hours   (1.335E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       0.00274         3.13         1000       
   Water     15.1            4.32e+003    1000       
   Soil      84.7            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 4e+003 hr

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