ChemSpider 2D Image | (8xi,11beta,14xi)-9-Fluoro-11,17,21-trihydroxy-16-methylenepregna-1,4-diene-3,20-dione | C22H27FO5

(8ξ,11β,14ξ)-9-Fluoro-11,17,21-trihydroxy-16-methylenepregna-1,4-diene-3,20-dione

  • Molecular FormulaC22H27FO5
  • Average mass390.445 Da
  • Monoisotopic mass390.184265 Da
  • ChemSpider ID8583501

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(8ξ,11β,14ξ)-9-Fluor-11,17,21-trihydroxy-16-methylenpregna-1,4-dien-3,20-dion [German] [ACD/IUPAC Name]
(8ξ,11β,14ξ)-9-Fluoro-11,17,21-trihydroxy-16-methylenepregna-1,4-diene-3,20-dione [ACD/IUPAC Name]
(8ξ,11β,14ξ)-9-Fluoro-11,17,21-trihydroxy-16-méthylèneprégna-1,4-diène-3,20-dione [French] [ACD/IUPAC Name]
Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17,21-trihydroxy-16-methylene-, (8ξ,11β,14ξ)- [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: 577.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.2±6.0 kJ/mol
Flash Point: 302.9±30.1 °C
Index of Refraction: 1.603
Molar Refractivity: 99.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.33
ACD/KOC (pH 5.5): 234.05
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.33
ACD/KOC (pH 7.4): 234.03
Polar Surface Area: 95 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 57.3±5.0 dyne/cm
Molar Volume: 290.7±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

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.49E-014  (Modified Grain method)
    Subcooled liquid VP: 9.47E-012 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):  120.6
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.124 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.29E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.617E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -5.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1571
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7628  (months      )
   Biowin4 (Primary Survey Model) :   2.8851  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5936
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8816
 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):  1.26E-009 Pa (9.47E-012 mm Hg)
  Log Koa (Koawin est  ): 7.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E+003 
       Octanol/air (Koa) model:  4.9E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.000392 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.6087 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.120 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.450000 E-17 cm3/molecule-sec
      Half-Life =     0.468 Days (at 7E11 mol/cm3)
      Half-Life =     11.226 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    :  95.97
      Log Koc:  1.982 

 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 = 0.620 (BCF = 4.167)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.839E+004  hours   (766.5 days)
    Half-Life from Model Lake : 2.008E+005  hours   (8368 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.0895          1.87         1000       
   Water     36.7            1.44e+003    1000       
   Soil      63.1            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 964 hr

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