ChemSpider 2D Image | Fluocortolone caproate | C28H39FO5

Fluocortolone caproate

  • Molecular FormulaC28H39FO5
  • Average mass474.605 Da
  • Monoisotopic mass474.278168 Da
  • ChemSpider ID16735815
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(6α,11β,16α)-6-Fluor-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl-hexanoat [German] [ACD/IUPAC Name]
(6α,11β,16α)-6-Fluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl hexanoate [ACD/IUPAC Name]
206-140-0 [EINECS]
303-40-2 [RN]
6α-Fluoro-11β,21-dihydroxy-16α-methylpregna-1,4-diene-3,20-dione 21-hexanoate
Fluocortolone 21-Caproate
Fluocortolone caproate
fluocortolone hexanoate
Hexanoate de (6α,11β,16α)-6-fluoro-11-hydroxy-16-méthyl-3,20-dioxoprégna-1,4-dién-21-yle [French] [ACD/IUPAC Name]
Hexanoic acid, (6α,11β,16α)-6-fluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl ester [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

90893P8662 [DBID]
SH 770 [DBID]
UNII:90893P8662 [DBID]
UNII-90893P8662 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 591.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.2±6.0 kJ/mol
Flash Point: 311.3±30.1 °C
Index of Refraction: 1.543
Molar Refractivity: 126.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.10
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 3082.37
ACD/KOC (pH 5.5): 10938.03
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 3082.37
ACD/KOC (pH 7.4): 10938.03
Polar Surface Area: 81 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 45.7±5.0 dyne/cm
Molar Volume: 402.2±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.42E-014  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  0.8665
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25302 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 :   1.54E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.789E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -11.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6087
   Biowin2 (Non-Linear Model)     :   0.2607
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2796  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4391  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6067
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1221
 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):  1.97E-009 Pa (1.48E-011 mm Hg)
  Log Koa (Koawin est  ): 15.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+003 
       Octanol/air (Koa) model:  618 
   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 =  70.6073 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.818 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    :  6604
      Log Koc:  3.820 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.036E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.744  days   
  Kb Half-Life at pH 7:      77.443  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.536 (BCF = 343.8)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.283E+009  hours   (3.451E+008 days)
    Half-Life from Model Lake : 9.036E+010  hours   (3.765E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.051           3.1          1000       
   Water     13              900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  4.89            8.1e+003     0          
     Persistence Time: 1.49e+003 hr




                    

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