ChemSpider 2D Image | (6alpha,8xi,10xi,13xi,14xi,16alpha)-6-Fluoro-21-hydroxy-16-methyl-3,20-dioxopregna-4,9(11)-dien-17-yl acetate | C24H31FO5

(6α,8ξ,10ξ,13ξ,14ξ,16α)-6-Fluoro-21-hydroxy-16-methyl-3,20-dioxopregna-4,9(11)-dien-17-yl acetate

  • Molecular FormulaC24H31FO5
  • Average mass418.498 Da
  • Monoisotopic mass418.215546 Da
  • ChemSpider ID8107465

  • defined stereocentres - 3 of 7 defined stereocentres

More details:

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

(6α,8ξ,10ξ,13ξ,14ξ,16α)-6-Fluor-21-hydroxy-16-methyl-3,20-dioxopregna-4,9(11)-dien-17-yl-acetat [German] [ACD/IUPAC Name]
(6α,8ξ,10ξ,13ξ,14ξ,16α)-6-Fluoro-21-hydroxy-16-methyl-3,20-dioxopregna-4,9(11)-dien-17-yl acetate [ACD/IUPAC Name]
Acétate de (6α,8ξ,10ξ,13ξ,14ξ,16α)-6-fluoro-21-hydroxy-16-méthyl-3,20-dioxoprégna-4,9(11)-dién-17-yle [French] [ACD/IUPAC Name]
Pregna-4,9(11)-diene-3,20-dione, 17-(acetyloxy)-6-fluoro-21-hydroxy-16-methyl-, (6α,8ξ,10ξ,13ξ,14ξ,16α)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 547.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 95.1±6.0 kJ/mol
Flash Point: 285.1±30.1 °C
Index of Refraction: 1.556
Molar Refractivity: 108.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 141.17
ACD/KOC (pH 5.5): 1203.36
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 141.17
ACD/KOC (pH 7.4): 1203.36
Polar Surface Area: 81 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 47.8±5.0 dyne/cm
Molar Volume: 336.2±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-012  (Modified Grain method)
    Subcooled liquid VP: 3.1E-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):  5.388
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18223 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 :   4.68E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.506E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -7.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3431
   Biowin2 (Non-Linear Model)     :   0.0216
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8932  (months      )
   Biowin4 (Primary Survey Model) :   3.0976  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6395
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5274
 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):  4.13E-008 Pa (3.1E-010 mm Hg)
  Log Koa (Koawin est  ): 11.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  72.6 
       Octanol/air (Koa) model:  0.0628 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.834 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.3079 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.685 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 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    :  559.6
      Log Koc:  2.748 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.548E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.020  days   
  Kb Half-Life at pH 7:       2.300  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.140 (BCF = 138)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.68E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.559E+006  hours   (1.066E+005 days)
    Half-Life from Model Lake : 2.792E+007  hours   (1.163E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.0262          0.962        1000       
   Water     13.8            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  1.91            1.3e+004     0          
     Persistence Time: 1.67e+003 hr

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