ChemSpider 2D Image | (9beta,10alpha)-6-Fluoro-16-methylene-3,20-dioxopregna-4,6-dien-17-yl acetate | C24H29FO4

(9β,10α)-6-Fluoro-16-methylene-3,20-dioxopregna-4,6-dien-17-yl acetate

  • Molecular FormulaC24H29FO4
  • Average mass400.483 Da
  • Monoisotopic mass400.204987 Da
  • ChemSpider ID148298
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(9β,10α)-6-Fluor-16-methylen-3,20-dioxopregna-4,6-dien-17-yl-acetat [German] [ACD/IUPAC Name]
(9β,10α)-6-Fluoro-16-methylene-3,20-dioxopregna-4,6-dien-17-yl acetate [ACD/IUPAC Name]
Acétate de (9β,10α)-6-fluoro-16-méthylène-3,20-dioxoprégna-4,6-dién-17-yle [French] [ACD/IUPAC Name]
Pregna-4,6-diene-3,20-dione, 17-(acetyloxy)-6-fluoro-16-methylene-, (9β,10α)- [ACD/Index Name]
34184-58-2 [RN]

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

DU 41165 [DBID]
DU-41165 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 498.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 246.1±23.6 °C
Index of Refraction: 1.549
Molar Refractivity: 106.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 357.08
ACD/KOC (pH 5.5): 2338.17
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 357.08
ACD/KOC (pH 7.4): 2338.17
Polar Surface Area: 60 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 43.1±5.0 dyne/cm
Molar Volume: 333.5±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.48E-009  (Modified Grain method)
    Subcooled liquid VP: 4.96E-007 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):  1.366
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5232 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 :   1.75E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.657E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -7.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1929
   Biowin2 (Non-Linear Model)     :   0.0092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7730  (months      )
   Biowin4 (Primary Survey Model) :   2.9941  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4825
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8726
 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):  6.61E-005 Pa (4.96E-007 mm Hg)
  Log Koa (Koawin est  ): 11.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0454 
       Octanol/air (Koa) model:  0.0285 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.621 
       Mackay model           :  0.784 
       Octanol/air (Koa) model:  0.695 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.7776 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.081 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.243500 E-17 cm3/molecule-sec
      Half-Life =     0.353 Days (at 7E11 mol/cm3)
      Half-Life =      8.480 Hrs
   Fraction sorbed to airborne particulates (phi): 0.702 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9575
      Log Koc:  3.981 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.710E-003  L/mol-sec
  Kb Half-Life at pH 8:       8.104  years  
  Kb Half-Life at pH 7:      81.039  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.318 (BCF = 208.1)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.695E+005  hours   (2.79E+004 days)
    Half-Life from Model Lake : 7.304E+006  hours   (3.043E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.0167          1.72         1000       
   Water     10.3            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  2.54            1.3e+004     0          
     Persistence Time: 2.31e+003 hr




                    

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