ChemSpider 2D Image | fluocortolone pivalate | C27H37FO5

fluocortolone pivalate

  • Molecular FormulaC27H37FO5
  • Average mass460.578 Da
  • Monoisotopic mass460.262512 Da
  • ChemSpider ID107027

  • 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-ylpivalat [German] [ACD/IUPAC Name]
(6α,11β,16α)-6-Fluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl pivalate [ACD/IUPAC Name]
20380-10-3 [RN]
249-504-4 [EINECS]
29205-06-9 [RN]
Fluocortolone 21-Pivalate
fluocortolone pivalate
Fluocortolone Trimethylacetate
Pivalate de (6α,11β,16α)-6-fluoro-11-hydroxy-16-méthyl-3,20-dioxoprégna-1,4-dién-21-yle [French] [ACD/IUPAC Name]
Propanoic acid, 2,2-dimethyl-, (6α,11β,16α)-6-fluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl ester [ACD/Index Name]
More...

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

9J8AL6K50Q [DBID]
UNII:9J8AL6K50Q [DBID]
UNII-9J8AL6K50Q [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 572.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.5±6.0 kJ/mol
Flash Point: 299.9±30.1 °C
Index of Refraction: 1.544
Molar Refractivity: 122.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 569.17
ACD/KOC (pH 5.5): 3264.42
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 569.17
ACD/KOC (pH 7.4): 3264.42
Polar Surface Area: 81 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 45.1±5.0 dyne/cm
Molar Volume: 386.5±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-013  (Modified Grain method)
    Subcooled liquid VP: 7.65E-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):  3.476
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0812 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 :   1.16E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.147E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -11.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3231
   Biowin2 (Non-Linear Model)     :   0.0120
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8002  (months      )
   Biowin4 (Primary Survey Model) :   3.0369  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5192
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4017
 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):  1.02E-008 Pa (7.65E-011 mm Hg)
  Log Koa (Koawin est  ): 14.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  294 
       Octanol/air (Koa) model:  206 
   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 =  73.9104 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.737 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    :  2400
      Log Koc:  3.380 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.658E-002  L/mol-sec
  Kb Half-Life at pH 8:      83.058  days   
  Kb Half-Life at pH 7:       2.274  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.073 (BCF = 118.2)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.083E+010  hours   (4.513E+008 days)
    Half-Life from Model Lake : 1.182E+011  hours   (4.924E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       0.00818         2.98         1000       
   Water     9.53            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.06            1.3e+004     0          
     Persistence Time: 2.65e+003 hr

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