ChemSpider 2D Image | (9xi)-9-Fluoro-17,21-dihydroxypregn-4-ene-3,11,20-trione | C21H27FO5

(9ξ)-9-Fluoro-17,21-dihydroxypregn-4-ene-3,11,20-trione

  • Molecular FormulaC21H27FO5
  • Average mass378.435 Da
  • Monoisotopic mass378.184265 Da
  • ChemSpider ID2298514

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(9ξ)-9-Fluor-17,21-dihydroxypregn-4-en-3,11,20-trion [German] [ACD/IUPAC Name]
(9ξ)-9-Fluoro-17,21-dihydroxypregn-4-ene-3,11,20-trione [ACD/IUPAC Name]
(9ξ)-9-Fluoro-17,21-dihydroxyprégn-4-ène-3,11,20-trione [French] [ACD/IUPAC Name]
Pregn-4-ene-3,11,20-trione, 9-fluoro-17,21-dihydroxy-, (9ξ)- [ACD/Index Name]
79-60-7 [RN]
9-fluorocortisone
9α-Fluorocortisone
Pregn-4-ene-3,11,20-trione, 9-fluoro-17,21-dihydroxy- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 557.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.4±6.0 kJ/mol
Flash Point: 290.8±30.1 °C
Index of Refraction: 1.576
Molar Refractivity: 94.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.22
ACD/KOC (pH 5.5): 157.23
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.22
ACD/KOC (pH 7.4): 157.23
Polar Surface Area: 92 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 55.2±5.0 dyne/cm
Molar Volume: 285.1±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) =  1.71
    Log Kow (Exper. database match) =  1.37
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.9E-013  (Modified Grain method)
    Subcooled liquid VP: 8.32E-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):  281.2
       log Kow used: 1.37 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  210.05 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 :   1.20E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.576E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (exp database)
  Log Kaw used:  -7.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0109
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6069  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7508  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6079
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5116
 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):  1.11E-008 Pa (8.32E-011 mm Hg)
  Log Koa (Koawin est  ): 8.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  270 
       Octanol/air (Koa) model:  0.000117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.00929 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.7341 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.287 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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 = 0.355 (BCF = 2.264)
       log Kow used: 1.37 (expkow database)

 Volatilization from Water:
    Henry LC:  1.2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.491E+005  hours   (3.955E+004 days)
    Half-Life from Model Lake : 1.035E+007  hours   (4.314E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.082           2.33         1000       
   Water     45.9            4.32e+003    1000       
   Soil      53.9            8.64e+003    1000       
   Sediment  0.112           3.89e+004    0          
     Persistence Time: 1.21e+003 hr

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