ChemSpider 2D Image | Prednisolone acetate | C23H30O6

Prednisolone acetate

  • Molecular FormulaC23H30O6
  • Average mass402.481 Da
  • Monoisotopic mass402.204254 Da
  • ChemSpider ID5629
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

Prednisolone acetate
(11b)-21-(Acetyloxy)-11,17-dihydroxypregna-1,4-diene-3,20-dione
(11β)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl acetate [ACD/IUPAC Name]
(11β)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl-acetat [German] [ACD/IUPAC Name]
1,4-Pregnadiene-11β,17α,21-triol-3,20-dione 21-acetate
11b,17,21-Trihydroxypregna-1,4-diene-3,20-dione 21-acetate
11β,17α,21-Trihydroxy-1,4-pregnadiene-3,20-dione 21-acetate
2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl acetate
2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-Dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-oxoethylacetat
200-134-1 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3111798 [DBID]
2 [DBID]
46657_RIEDEL [DBID]
81540_FLUKA [DBID]
BRN 3111798 [DBID]
C08180 [DBID]
D00980 [DBID]
MLS000028512 [DBID]
NSC 10966 [DBID]
NSC10966 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystalline powder OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 500 mg kg-1, SCU-RAT LD50 > 240 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      Minimize exposure. OU Chemical Safety Data (No longer updated) More details
    • Target Organs:

      Glucocorticoid Receptor antagonist TargetMol T0337
    • Bio Activity:

      Endocrinology/ Hormones TargetMol T0337
      Glucocorticoid Receptor TargetMol T0337
      Others MedChem Express HY-B1214
      Prednisolone 21-acetate is an adrenal cortico hormones, with anti-inflammatory, anti-allergic and immune suppressive effects. MedChem Express , HY-B1214
      Prednisolone 21-acetate is an adrenal cortico hormones, with anti-inflammatory, anti-allergic and immune suppressive effects.; MedChem Express HY-B1214

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

Density: 1.3±0.1 g/cm3
Boiling Point: 579.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 99.6±6.0 kJ/mol
Flash Point: 198.4±23.6 °C
Index of Refraction: 1.587
Molar Refractivity: 105.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.45
ACD/KOC (pH 5.5): 438.49
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.45
ACD/KOC (pH 7.4): 438.48
Polar Surface Area: 101 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 56.1±5.0 dyne/cm
Molar Volume: 312.6±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) =  2.14
    Log Kow (Exper. database match) =  2.40
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-013  (Modified Grain method)
    MP  (exp database):  238 dec deg C
    Subcooled liquid VP: 2.57E-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):  26.36
       log Kow used: 2.40 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  17.2 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & VALVANI,SC (1980)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.095 mg/L
    Wat Sol (Exper. database match) =  17.20
       Exper. Ref:  YALKOWSKY,SH & VALVANI,SC (1980)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.592E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (exp database)
  Log Kaw used:  -9.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3507
   Biowin2 (Non-Linear Model)     :   0.0270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9286  (months      )
   Biowin4 (Primary Survey Model) :   3.1207  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6756
   Biowin6 (MITI Non-Linear Model):   0.1763
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5213
 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):  3.43E-009 Pa (2.57E-011 mm Hg)
  Log Koa (Koawin est  ): 12.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  875 
       Octanol/air (Koa) model:  0.515 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.0225 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.807 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 :  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 = 1.148 (BCF = 14.06)
       log Kow used: 2.40 (expkow database)

 Volatilization from Water:
    Henry LC:  2.93E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.009E+008  hours   (1.67E+007 days)
    Half-Life from Model Lake : 4.373E+009  hours   (1.822E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       0.0844          3.08         1000       
   Water     20.7            1.44e+003    1000       
   Soil      79.1            2.88e+003    1000       
   Sediment  0.148           1.3e+004     0          
     Persistence Time: 1.44e+003 hr




                    

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