ChemSpider 2D Image | (11beta,16alpha)-9-Fluoro-11-hydroxy-16-methyl-17,21-epoxypregna-1,4-diene-3,20-dione | C22H27FO4

(11β,16α)-9-Fluoro-11-hydroxy-16-methyl-17,21-epoxypregna-1,4-diene-3,20-dione

  • Molecular FormulaC22H27FO4
  • Average mass374.446 Da
  • Monoisotopic mass374.189331 Da
  • ChemSpider ID8061587

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(11β,16α)-9-Fluor-11-hydroxy-16-methyl-17,21-epoxypregna-1,4-dien-3,20-dion [German] [ACD/IUPAC Name]
(11β,16α)-9-Fluoro-11-hydroxy-16-methyl-17,21-epoxypregna-1,4-diene-3,20-dione [ACD/IUPAC Name]
(11β,16α)-9-Fluoro-11-hydroxy-16-méthyl-17,21-époxyprégna-1,4-diène-3,20-dione [French] [ACD/IUPAC Name]
4089-36-5 [RN]
Pregna-1,4-diene-3,20-dione, 17,21-epoxy-9-fluoro-11-hydroxy-16-methyl-, (11β,16α)- [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: 536.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.6±6.0 kJ/mol
Flash Point: 278.4±30.1 °C
Index of Refraction: 1.585
Molar Refractivity: 96.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.82
ACD/KOC (pH 5.5): 203.88
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.82
ACD/KOC (pH 7.4): 203.88
Polar Surface Area: 64 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 50.3±5.0 dyne/cm
Molar Volume: 288.8±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-011  (Modified Grain method)
    Subcooled liquid VP: 2.78E-009 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):  178.3
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  595.14 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 :   5.73E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.271E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -10.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3414
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6295  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7690  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4523
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3107
 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):  3.71E-007 Pa (2.78E-009 mm Hg)
  Log Koa (Koawin est  ): 12.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09 
       Octanol/air (Koa) model:  1.78 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.9657 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.888 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  112
      Log Koc:  2.049 

 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 = 1.015 (BCF = 10.35)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.977E+009  hours   (8.239E+007 days)
    Half-Life from Model Lake : 2.157E+010  hours   (8.988E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.000857        3.2          1000       
   Water     17.6            4.32e+003    1000       
   Soil      82.3            8.64e+003    1000       
   Sediment  0.0984          3.89e+004    0          
     Persistence Time: 3.68e+003 hr

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