ChemSpider 2D Image | (9xi,11beta)-9-Fluoro-11,17-dihydroxy-3,20-dioxopregna-4,6-dien-21-yl acetate | C23H29FO6

(9ξ,11β)-9-Fluoro-11,17-dihydroxy-3,20-dioxopregna-4,6-dien-21-yl acetate

  • Molecular FormulaC23H29FO6
  • Average mass420.471 Da
  • Monoisotopic mass420.194824 Da
  • ChemSpider ID2338321

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(9ξ,11β)-9-Fluor-11,17-dihydroxy-3,20-dioxopregna-4,6-dien-21-yl-acetat [German] [ACD/IUPAC Name]
(9ξ,11β)-9-Fluoro-11,17-dihydroxy-3,20-dioxopregna-4,6-dien-21-yl acetate [ACD/IUPAC Name]
Acétate de (9ξ,11β)-9-fluoro-11,17-dihydroxy-3,20-dioxoprégna-4,6-dién-21-yle [French] [ACD/IUPAC Name]
Pregna-4,6-diene-3,20-dione, 21-(acetyloxy)-9-fluoro-11,17-dihydroxy-, (9ξ,11β)- [ACD/Index Name]
564-57-8 [RN]
6-Dehydro-9α-fluorocortisol acetate
6-Dehydro-FCAC
6-Dehydrofluorocortisol acetate
Pregna-4,6-diene-3,20-dione, 21-(acetyloxy)-9-fluoro-11,17-dihydroxy-, (11β)-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 590.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.1±6.0 kJ/mol
Flash Point: 310.7±30.1 °C
Index of Refraction: 1.577
Molar Refractivity: 105.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.15
ACD/KOC (pH 5.5): 254.91
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.15
ACD/KOC (pH 7.4): 254.90
Polar Surface Area: 101 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 54.7±5.0 dyne/cm
Molar Volume: 317.3±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-013  (Modified Grain method)
    Subcooled liquid VP: 3.71E-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):  40.97
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.688 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 :   8.89E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.645E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -9.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1582
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6767  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9413  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6946
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8950
 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):  4.95E-009 Pa (3.71E-011 mm Hg)
  Log Koa (Koawin est  ): 11.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  606 
       Octanol/air (Koa) model:  0.0741 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.856 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.3527 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.654 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 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    :  14.81
      Log Koc:  1.170 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.998E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.016  days   
  Kb Half-Life at pH 7:      40.159  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.874 (BCF = 7.489)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  8.89E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.35E+008  hours   (5.627E+006 days)
    Half-Life from Model Lake : 1.473E+009  hours   (6.138E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       0.0255          1.05         1000       
   Water     27.1            4.32e+003    1000       
   Soil      72.8            8.64e+003    1000       
   Sediment  0.116           3.89e+004    0          
     Persistence Time: 1.84e+003 hr

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