ChemSpider 2D Image | 4007 | C21H27FO5

4007

  • Molecular FormulaC21H27FO5
  • Average mass378.435 Da
  • Monoisotopic mass378.184265 Da
  • ChemSpider ID113134
  • defined stereocentres - 7 of 7 defined stereocentres


More details:



Featured data source



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

(11b)-9-Fluoro-11,17,21-trihydroxypregna-1,4-diene-3,20-dione
(11β)-9-Fluor-11,17,21-trihydroxypregna-1,4-dien-3,20-dion [German] [ACD/IUPAC Name]
(11β)-9-Fluoro-11,17,21-trihydroxypregna-1,4-diene-3,20-dione [ACD/IUPAC Name]
(11β)-9-Fluoro-11,17,21-trihydroxyprégna-1,4-diène-3,20-dione [French] [ACD/IUPAC Name]
1-Dehydro-9a-fluorohydrocortisone
206-422-3 [EINECS]
338-95-4 [RN]
4007
9-fluoroprednisolone
HYS0B45Z2S
More...

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

C14484 [DBID]
NSC 12174 [DBID]
  • Miscellaneous
    • Bio Activity:

      Antiinflammatory agent; Zerenex Molecular [ZBioX-0541]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 566.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.7±6.0 kJ/mol
Flash Point: 296.5±30.1 °C
Index of Refraction: 1.600
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: 1.38
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.43
ACD/KOC (pH 5.5): 173.41
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.43
ACD/KOC (pH 7.4): 173.41
Polar Surface Area: 95 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 59.0±5.0 dyne/cm
Molar Volume: 279.4±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) =  1.30
    Log Kow (Exper. database match) =  1.51
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-014  (Modified Grain method)
    MP  (exp database):  264.5 deg C
    Subcooled liquid VP: 1.84E-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):  213.5
       log Kow used: 1.51 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  186.57 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]:  1.015E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (exp database)
  Log Kaw used:  -5.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1628
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7894  (months      )
   Biowin4 (Primary Survey Model) :   2.9024  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6366
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8545
 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):  2.45E-009 Pa (1.84E-011 mm Hg)
  Log Koa (Koawin est  ): 7.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+003 
       Octanol/air (Koa) model:  3.61E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.000288 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.2452 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.938 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    :  57.34
      Log Koc:  1.758 

 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 = 0.463 (BCF = 2.902)
       log Kow used: 1.51 (expkow database)

 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:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.154           3.27         1000       
   Water     40.9            1.44e+003    1000       
   Soil      58.9            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 918 hr




                    

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