ChemSpider 2D Image | Prednisolone caproate | C27H38O6

Prednisolone caproate

  • Molecular FormulaC27H38O6
  • Average mass458.587 Da
  • Monoisotopic mass458.266846 Da
  • ChemSpider ID136723

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

Prednisolone caproate
(11β)-11,17-Dihydroxy-21-[(1-oxohexyl)oxy]pregna-1,4-diene-3,20-dione
(11β)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl hexanoate [ACD/IUPAC Name]
(11β)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl-hexanoat [German] [ACD/IUPAC Name]
0PA7CJ4RFB
273-898-7 [EINECS]
69164-69-8 [RN]
Hexanoate de (11β)-11,17-dihydroxy-3,20-dioxoprégna-1,4-dién-21-yle [French] [ACD/IUPAC Name]
Hexanoic acid, (11β)-11,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl ester [ACD/Index Name]
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexanoate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 615.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.7±6.0 kJ/mol
Flash Point: 201.2±25.0 °C
Index of Refraction: 1.569
Molar Refractivity: 123.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1984.58
ACD/KOC (pH 5.5): 7981.21
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1984.56
ACD/KOC (pH 7.4): 7981.11
Polar Surface Area: 101 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 52.7±5.0 dyne/cm
Molar Volume: 377.1±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-015  (Modified Grain method)
    Subcooled liquid VP: 8.32E-013 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):  0.4095
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17092 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 :   9.09E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.850E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -9.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4324
   Biowin2 (Non-Linear Model)     :   0.0732
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1029  (months      )
   Biowin4 (Primary Survey Model) :   3.3088  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7063
   Biowin6 (MITI Non-Linear Model):   0.1910
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7351
 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):  1.11E-010 Pa (8.32E-013 mm Hg)
  Log Koa (Koawin est  ): 13.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7E+004 
       Octanol/air (Koa) model:  8.51 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.4786 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    :  113.8
      Log Koc:  2.056 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.036E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.744  days   
  Kb Half-Life at pH 7:      77.443  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.462 (BCF = 289.5)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.379E+008  hours   (5.747E+006 days)
    Half-Life from Model Lake : 1.505E+009  hours   (6.27E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       0.066           2.93         1000       
   Water     12.4            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  4.84            1.3e+004     0          
     Persistence Time: 1.82e+003 hr

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