ChemSpider 2D Image | Prednisolone tebutate | C27H38O6

Prednisolone tebutate

  • Molecular FormulaC27H38O6
  • Average mass458.587 Da
  • Monoisotopic mass458.266846 Da
  • ChemSpider ID84007
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(11β)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl 3,3-dimethylbutanoate [ACD/IUPAC Name]
(11β)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl-3,3-dimethylbutanoat [German] [ACD/IUPAC Name]
11b,17,21-Trihydroxypregna-1,4-diene-3,20-dione 21-(3,3-Dimethylbutyrate)
1V7A1U282K
231-661-5 [EINECS]
3,3-Diméthylbutanoate de (11β)-11,17-dihydroxy-3,20-dioxoprégna-1,4-dién-21-yle [French] [ACD/IUPAC Name]
7681-14-3 [RN]
Butanoic acid, 3,3-dimethyl-, (11β)-11,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl ester [ACD/Index Name]
Hydeltra-T.B.A.
Predalone T.B.A.
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C08182 [DBID]
D00982 [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: 606.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.9 mmHg at 25°C
    Enthalpy of Vaporization: 103.4±6.0 kJ/mol
    Flash Point: 197.7±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: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.34
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 535.30
    ACD/KOC (pH 5.5): 3124.17
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 535.30
    ACD/KOC (pH 7.4): 3124.13
    Polar Surface Area: 101 Å2
    Polarizability: 49.0±0.5 10-24cm3
    Surface Tension: 51.7±5.0 dyne/cm
    Molar Volume: 377.5±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) =  3.99
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  546.41  (Adapted Stein & Brown method)
        Melting Pt (deg C):  234.28  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.09E-014  (Modified Grain method)
        Subcooled liquid VP: 1.97E-012 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):  0.5095
           log Kow used: 3.99 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.42068 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]:  1.291E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.99  (KowWin est)
      Log Kaw used:  -9.430  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.420
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1401
       Biowin2 (Non-Linear Model)     :   0.0022
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.5925  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.8863  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6265
       Biowin6 (MITI Non-Linear Model):   0.0916
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.9887
     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):  2.63E-010 Pa (1.97E-012 mm Hg)
      Log Koa (Koawin est  ): 13.420
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.14E+004 
           Octanol/air (Koa) model:  6.46 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.998 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  71.8383 E-12 cm3/molecule-sec
          Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.787 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    :  73.84
          Log Koc:  1.868 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  6.323E-002  L/mol-sec
      Kb Half-Life at pH 8:     126.877  days   
      Kb Half-Life at pH 7:       3.474  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.376 (BCF = 237.7)
           log Kow used: 3.99 (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:              29.61  percent
        Total biodegradation:        0.32  percent
        Total sludge adsorption:    29.29  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       0.0257          3.05         1000       
       Water     6.11            4.32e+003    1000       
       Soil      91.3            8.64e+003    1000       
       Sediment  2.55            3.89e+004    0          
         Persistence Time: 4.85e+003 hr
    
    
    
    
                        

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