ChemSpider 2D Image | 16?-hydroxyprednisolone | C21H28O6

16?-hydroxyprednisolone

  • Molecular FormulaC21H28O6
  • Average mass376.443 Da
  • Monoisotopic mass376.188599 Da
  • ChemSpider ID9222224

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(11β,16α)-11,16,17,21-Tetrahydroxypregna-1,4-dien-3,20-dion [German] [ACD/IUPAC Name]
(11β,16α)-11,16,17,21-Tetrahydroxypregna-1,4-diene-3,20-dione [ACD/IUPAC Name]
(11β,16α)-11,16,17,21-Tétrahydroxyprégna-1,4-diène-3,20-dione [French] [ACD/IUPAC Name]
(1S,2R,3aS,3bS,9aR,9bS,10S,11aS)-1,2,10-trihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
13951-70-7 [RN]
16?-hydroxyprednisolone
237-731-1 [EINECS]
Pregna-1,4-diene-3,20-dione, 11,16,17,21-tetrahydroxy-, (11β,16α)- [ACD/Index Name]
(11?,16?)-11,16,17,21-Tetrahydroxypregna-1,4-diene-3,20-dione
(11????,16????)-11,16,17,21-Tetrahydroxypregna-1,4-diene-3,20-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SW97540DC2 [DBID]
UNII:SW97540DC2 [DBID]
UNII-SW97540DC2 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 591.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.8 mmHg at 25°C
    Enthalpy of Vaporization: 101.3±6.0 kJ/mol
    Flash Point: 325.6±26.6 °C
    Index of Refraction: 1.630
    Molar Refractivity: 97.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.95
    ACD/LogD (pH 5.5): 0.94
    ACD/BCF (pH 5.5): 3.04
    ACD/KOC (pH 5.5): 77.10
    ACD/LogD (pH 7.4): 0.94
    ACD/BCF (pH 7.4): 3.04
    ACD/KOC (pH 7.4): 77.09
    Polar Surface Area: 115 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 67.6±5.0 dyne/cm
    Molar Volume: 272.6±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-015  (Modified Grain method)
    Subcooled liquid VP: 7.82E-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):  530.2
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7567.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.90E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.297E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -7.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5064
   Biowin2 (Non-Linear Model)     :   0.0063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1658  (months      )
   Biowin4 (Primary Survey Model) :   3.1882  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7239
   Biowin6 (MITI Non-Linear Model):   0.1662
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1886
 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):  1.04E-010 Pa (7.82E-013 mm Hg)
  Log Koa (Koawin est  ): 8.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E+004 
       Octanol/air (Koa) model:  6.97E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.00554 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.5696 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.417 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    :  60.86
      Log Koc:  1.784 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.118 (BCF = 1.311)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  9.9E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.147E+006  hours   (4.781E+004 days)
    Half-Life from Model Lake : 1.252E+007  hours   (5.216E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.127           2.5          1000       
   Water     48.4            1.44e+003    1000       
   Soil      51.4            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 830 hr

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