ChemSpider 2D Image | Clobetasol propionate | C25H32ClFO5

Clobetasol propionate

  • Molecular FormulaC25H32ClFO5
  • Average mass466.970 Da
  • Monoisotopic mass466.192230 Da
  • ChemSpider ID30399
  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(11β,16β)-21-Chlor-9-fluor-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-ylpropionat [German] [ACD/IUPAC Name]
(11β,16β)-21-chloro-9-fluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl propanoate
(11β,16β)-21-Chloro-9-fluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl propionate [ACD/IUPAC Name]
(8S,9R,10S,11S,13S,14S,16S,17R)-17-(chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl propanoate
25122-46-7 [RN]
Clobetasol propionate [Wiki]
Clobetasol propionate (JAN/USP) [JAN] [USP]
Clobetasol propionate [USAN:JAN] [JAN] [USAN]

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

CCI 4725 [DBID]
CGP 9555 [DBID]
D01272 [DBID]
MLS000028708 [DBID]
SMR000058745 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      WHITE POWDER NIH Clinical Collection [SMR000058745]
    • Safety:

      Xi Abblis Chemicals AB1009262
    • Bio Activity:

      Clobetasol propionate is a anti-inflammatory corticosteroid used to treat various skin disorders. MedChem Express

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 569.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 98.1±6.0 kJ/mol
Flash Point: 297.9±30.1 °C
Index of Refraction: 1.560
Molar Refractivity: 117.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 212.24
ACD/KOC (pH 5.5): 1611.19
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 212.24
ACD/KOC (pH 7.4): 1611.18
Polar Surface Area: 81 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 48.9±5.0 dyne/cm
Molar Volume: 364.1±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) =  2.98
    Log Kow (Exper. database match) =  3.50
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.83E-013  (Modified Grain method)
    MP  (exp database):  195.5-197 deg C
    Subcooled liquid VP: 3.62E-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):  3.861
       log Kow used: 3.50 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6069 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 :   2.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.278E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (exp database)
  Log Kaw used:  -12.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0247
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4008  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7736  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5999
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8038
 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):  4.83E-009 Pa (3.62E-011 mm Hg)
  Log Koa (Koawin est  ): 15.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  622 
       Octanol/air (Koa) model:  818 
   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 =  67.4923 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.902 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    :  1705
      Log Koc:  3.232 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.059E-002  L/mol-sec
  Kb Half-Life at pH 8:      99.536  days   
  Kb Half-Life at pH 7:       2.725  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.995 (BCF = 98.86)
       log Kow used: 3.50 (expkow database)

 Volatilization from Water:
    Henry LC:  2.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.453E+010  hours   (2.272E+009 days)
    Half-Life from Model Lake : 5.949E+011  hours   (2.479E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.000686        3.22         1000       
   Water     4.86            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.529           3.89e+004    0          
     Persistence Time: 7.46e+003 hr


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