ChemSpider 2D Image | fluprednisolone | C21H27FO5

fluprednisolone

  • Molecular FormulaC21H27FO5
  • Average mass378.435 Da
  • Monoisotopic mass378.184265 Da
  • ChemSpider ID5665

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(1R,3aS,3bS,5S,9aR,9bS,10S,11aS)-5-fluoro-1,10-dihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
(6a,11b)-6-Fluoro-11,17,21-trihydroxypregna-1,4-diene-3,20-dione
(6α)-6-Fluor-11,17,21-trihydroxypregna-1,4-dien-3,20-dion [German] [ACD/IUPAC Name]
(6α)-6-Fluoro-11,17,21-trihydroxypregna-1,4-diene-3,20-dione [ACD/IUPAC Name]
(6α)-6-Fluoro-11,17,21-trihydroxyprégna-1,4-diène-3,20-dione [French] [ACD/IUPAC Name]
(6α,11β)-6-Fluor-11,17,21-trihydroxypregna-1,4-dien-3,20-dion [German] [ACD/IUPAC Name]
(6α,11β)-6-Fluoro-11,17,21-trihydroxypregna-1,4-diene-3,20-dione [ACD/IUPAC Name]
(6α,11β)-6-Fluoro-11,17,21-trihydroxyprégna-1,4-diène-3,20-dione [French] [ACD/IUPAC Name]
200-170-8 [EINECS]
53-34-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1352 [DBID]
34206_RIEDEL [DBID]
B 673 [DBID]
C14618 [DBID]
F. I. 6150 [DBID]
FI 6150 [DBID]
HSDB 3335 [DBID]
NSC 47439 [DBID]
NSC47439 [DBID]
U 7800 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±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: 1.598
Molar Refractivity: 95.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 7.21
ACD/KOC (pH 5.5): 143.07
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 7.21
ACD/KOC (pH 7.4): 143.07
Polar Surface Area: 95 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 58.2±5.0 dyne/cm
Molar Volume: 280.3±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-013  (Modified Grain method)
    MP  (exp database):  210 deg C
    Subcooled liquid VP: 1.49E-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):  344.1
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  132.43 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 :   5.39E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.344E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -5.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.927
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3467
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0015  (months      )
   Biowin4 (Primary Survey Model) :   3.0559  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5742
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3214
 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):  1.99E-009 Pa (1.49E-011 mm Hg)
  Log Koa (Koawin est  ): 6.927
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E+003 
       Octanol/air (Koa) model:  2.07E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.000166 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.3549 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.824 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    :  60.12
      Log Koc:  1.779 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.276 (BCF = 1.887)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  5.39E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.113E+004  hours   (880.5 days)
    Half-Life from Model Lake : 2.307E+005  hours   (9613 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.161           3.11         1000       
   Water     45.8            1.44e+003    1000       
   Soil      53.9            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 845 hr

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