ChemSpider 2D Image | Clobetasone butyrate | C26H32ClFO5

Clobetasone butyrate

  • Molecular FormulaC26H32ClFO5
  • Average mass478.981 Da
  • Monoisotopic mass478.192230 Da
  • ChemSpider ID64481

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(16β)-21-Chlor-9-fluor-16-methyl-3,11,20-trioxopregna-1,4-dien-17-ylbutyrat [German] [ACD/IUPAC Name]
(16β)-21-chloro-9-fluoro-16-methyl-3,11,20-trioxopregna-1,4-dien-17-yl butanoate
(16β)-21-Chloro-9-fluoro-16-methyl-3,11,20-trioxopregna-1,4-dien-17-yl butyrate [ACD/IUPAC Name]
21-Chloro-9-fluoro-17-hydroxy-16b-methylpregna-1,4-diene-3,11,20-trione 17-Butyrate
21-CHLORO-9-FLUORO-17-HYDROXY-16-METHYLPREGNA-1,4-DIENE-3,11,20-TRIONE 17-BUTYRATE
246-635-9 [EINECS]
25122-57-0 [RN]
8U0H6ξ6EO
Butanoic acid, (16β)-21-chloro-9-fluoro-16-methyl-3,11,20-trioxopregna-1,4-dien-17-yl ester [ACD/Index Name]
Butyrate de (16β)-21-chloro-9-fluoro-16-méthyl-3,11,20-trioxoprégna-1,4-dién-17-yle [French] [ACD/IUPAC Name]
More...

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

CCI 5537 [DBID]
D01273 [DBID]
MLS000028658 [DBID]
SMR000058879 [DBID]
SN 203 [DBID]
  • Miscellaneous

    • Stability:

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 OU Chemical Safety Data (No longer updated) More details

    • Toxicity:

      ORL-RAT LD50 >6000 mg kg-1 OU Chemical Safety Data (No longer updated) More details

    • Safety:

      Safety glasses, gloves, adequate ventilation. OU Chemical Safety Data (No longer updated) More details

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

Density: 1.3±0.1 g/cm3
Boiling Point: 573.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 181.1±19.3 °C
Index of Refraction: 1.551
Molar Refractivity: 121.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 463.79
ACD/KOC (pH 5.5): 2819.40
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 463.79
ACD/KOC (pH 7.4): 2819.40
Polar Surface Area: 78 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 47.1±5.0 dyne/cm
Molar Volume: 379.2±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) =  3.67
    Log Kow (Exper. database match) =  3.76
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-009  (Modified Grain method)
    MP  (exp database):  90-100 deg C
    Subcooled liquid VP: 4.41E-009 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):  0.6001
       log Kow used: 3.76 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8965 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 :   3.21E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.092E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (exp database)
  Log Kaw used:  -10.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1329
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1918  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6046  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5577
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3419
 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):  5.88E-007 Pa (4.41E-009 mm Hg)
  Log Koa (Koawin est  ): 14.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.1 
       Octanol/air (Koa) model:  108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.3396 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.127 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.04E+005
      Log Koc:  5.017 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.951E-002  L/mol-sec
  Kb Half-Life at pH 8:     162.025  days   
  Kb Half-Life at pH 7:       4.436  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.195 (BCF = 156.7)
       log Kow used: 3.76 (expkow database)

 Volatilization from Water:
    Henry LC:  3.21E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.992E+009  hours   (1.663E+008 days)
    Half-Life from Model Lake : 4.355E+010  hours   (1.814E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       5.36e-006       3.54         1000       
   Water     4.34            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.972           3.89e+004    0          
     Persistence Time: 7.9e+003 hr

Click to predict properties on the Chemicalize site


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