ChemSpider 2D Image | Clocortolone acetate | C24H30ClFO5

Clocortolone acetate

  • Molecular FormulaC24H30ClFO5
  • Average mass452.943 Da
  • Monoisotopic mass452.176575 Da
  • ChemSpider ID10128648
  • defined stereocentres - 9 of 9 defined stereocentres


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

(6α,11β,16α)-21-(Acetyloxy)-9-chloro-6-fluoro-11-hydroxy-16-methylpregna-1,4-diene-3,20-dione
(6α,11β,16α)-9-Chlor-6-fluor-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl-acetat [German] [ACD/IUPAC Name]
(6α,11β,16α)-9-Chloro-6-fluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl acetate [ACD/IUPAC Name]
4258-85-9 [RN]
85061HTR8T
Acétate de (6α,11β,16α)-9-chloro-6-fluoro-11-hydroxy-16-méthyl-3,20-dioxoprégna-1,4-dién-21-yle [French] [ACD/IUPAC Name]
Clocortolone 21-Acetate
Clocortolone acetate [USAN]
Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9-chloro-6-fluoro-11-hydroxy-16-methyl-, (6α,11β,16α)- [ACD/Index Name]
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SH 818 [DBID]
D03541 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 578.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.3±6.0 kJ/mol
Flash Point: 303.4±30.1 °C
Index of Refraction: 1.562
Molar Refractivity: 113.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 104.14
ACD/KOC (pH 5.5): 967.90
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 104.14
ACD/KOC (pH 7.4): 967.90
Polar Surface Area: 81 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 48.9±5.0 dyne/cm
Molar Volume: 348.8±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-012  (Modified Grain method)
    Subcooled liquid VP: 1.65E-010 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):  36.98
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.664 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 :   1.75E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.627E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -12.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2153
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6439  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9473  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5297
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2966
 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):  2.2E-008 Pa (1.65E-010 mm Hg)
  Log Koa (Koawin est  ): 14.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  136 
       Octanol/air (Koa) model:  98.9 
   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 =  59.9451 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.141 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    :  859
      Log Koc:  2.934 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.998E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.016  days   
  Kb Half-Life at pH 7:      40.159  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.190 (BCF = 15.5)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.12E+010  hours   (2.967E+009 days)
    Half-Life from Model Lake : 7.768E+011  hours   (3.237E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       0.000394        3.56         1000       
   Water     12.9            4.32e+003    1000       
   Soil      86.9            8.64e+003    1000       
   Sediment  0.108           3.89e+004    0          
     Persistence Time: 4.53e+003 hr




                    

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