ChemSpider 2D Image | fluorometholone | C22H29FO4

fluorometholone

  • Molecular FormulaC22H29FO4
  • Average mass376.462 Da
  • Monoisotopic mass376.204987 Da
  • ChemSpider ID9494
  • defined stereocentres - 8 of 8 defined stereocentres


More details:



Featured data source



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

(6a,11b)-9-Fluoro-11,17-dihydroxy-6-methylpregna-1,4-diene-3,20-dione
(6S,8S,9R,10S,11S,13S,14S,17R)-17-Acetyl-9-fluor-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-on
(6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one
(6S,8S,9R,10S,11S,13S,14S,17R)-17-acétyl-9-fluoro-11,17-dihydroxy-6,10,13-triméthyl-6,7,8,9,10,11,12,13,14,15,16,17-dodécahydro-3H-cyclopenta[a]phénanthrén-3-one
(6α,11β)-9-Fluor-11,17-dihydroxy-6-methylpregna-1,4-dien-3,20-dion [German] [ACD/IUPAC Name]
(6α,11β)-9-Fluoro-11,17-dihydroxy-6-methylpregna-1,4-diene-3,20-dione [ACD/IUPAC Name]
(6α,11β)-9-Fluoro-11,17-dihydroxy-6-méthylprégna-1,4-diène-3,20-dione [French] [ACD/IUPAC Name]
11β,17α-Dihydroxy-9-fluoro-6-methyl-1,4-pregnadiene-3,20-dione
207-041-5 [EINECS]
21-Desoxy-6a-methyl-9a-fluoroprednisolone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-52813 [DBID]
AIDS124455 [DBID]
AIDS-124455 [DBID]
D01367 [DBID]
F9381_SIGMA [DBID]
MLS000069537 [DBID]
NCI60_002886 [DBID]
NSC 33001 [DBID]
NSC33001 [DBID]
NSC-33001 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      C05AA06 Wikidata Q607349
      D07AB06 Wikidata Q607349
      D07XB04 Wikidata Q607349
      D10AA01 Wikidata Q607349
      S01BA07 Wikidata Q607349
      S01CB05 Wikidata Q607349
    • Chemical Class:

      A member of the class of glucocorticoids that is <greek>Delta</greek><smallsup>1</smallsup>-progesterone substituted at positions 11<stereo>beta</stereo> and 17 by hydroxy groups, at position 6<stereo >alpha</stereo> by a methyl group and at position 9 by a fluoro group. Used for the treatment of corticosteroid-responsive inflammation of the palpebral and bulbar conjunctiva, cornea and anterior seg ment of the globe. ChEBI CHEBI:31625

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

Density: 1.3±0.1 g/cm3
Boiling Point: 527.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 92.2±6.0 kJ/mol
Flash Point: 272.6±30.1 °C
Index of Refraction: 1.574
Molar Refractivity: 98.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 42.97
ACD/KOC (pH 5.5): 513.63
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 42.97
ACD/KOC (pH 7.4): 513.62
Polar Surface Area: 75 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 50.1±5.0 dyne/cm
Molar Volume: 298.9±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) =  2.06
    Log Kow (Exper. database match) =  2.00
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.86E-013  (Modified Grain method)
    MP  (exp database):  297 deg C
    Subcooled liquid VP: 7.37E-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):  83.76
       log Kow used: 2.00 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  30 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.798 mg/L
    Wat Sol (Exper. database match) =  30.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.057E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (exp database)
  Log Kaw used:  -7.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0050
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6337  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7758  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4255
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0130
 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):  9.83E-008 Pa (7.37E-010 mm Hg)
  Log Koa (Koawin est  ): 9.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.5 
       Octanol/air (Koa) model:  0.00131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0948 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.1601 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.970 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  49.06
      Log Koc:  1.691 

 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 = 0.840 (BCF = 6.918)
       log Kow used: 2.00 (expkow database)

 Volatilization from Water:
    Henry LC:  4.59E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.475E+006  hours   (1.031E+005 days)
    Half-Life from Model Lake :   2.7E+007  hours   (1.125E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       0.0719          3.32         1000       
   Water     27.7            4.32e+003    1000       
   Soil      72.1            8.64e+003    1000       
   Sediment  0.112           3.89e+004    0          
     Persistence Time: 1.86e+003 hr




                    

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