ChemSpider 2D Image | 21-Fluoro-11,17-dihydroxy-6-methylpregna-1,4-diene-3,20-dione | C22H29FO4

21-Fluoro-11,17-dihydroxy-6-methylpregna-1,4-diene-3,20-dione

  • Molecular FormulaC22H29FO4
  • Average mass376.462 Da
  • Monoisotopic mass376.204987 Da
  • ChemSpider ID3620256

More details:

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

21-Fluor-11,17-dihydroxy-6-methylpregna-1,4-dien-3,20-dion [German] [ACD/IUPAC Name]
21-Fluoro-11,17-dihydroxy-6-methylpregna-1,4-diene-3,20-dione [ACD/IUPAC Name]
21-Fluoro-11,17-dihydroxy-6-méthylprégna-1,4-diène-3,20-dione [French] [ACD/IUPAC Name]
Pregna-1,4-diene-3,20-dione, 21-fluoro-11,17-dihydroxy-6-methyl- [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: 544.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.6±6.0 kJ/mol
Flash Point: 282.8±30.1 °C
Index of Refraction: 1.574
Molar Refractivity: 98.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.86
ACD/KOC (pH 5.5): 405.23
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.86
ACD/KOC (pH 7.4): 405.23
Polar Surface Area: 75 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 299.1±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.88E-012  (Modified Grain method)
    Subcooled liquid VP: 4.74E-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):  69.72
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.802 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 :   4.59E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.888E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -7.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1889
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8459  (months      )
   Biowin4 (Primary Survey Model) :   2.9293  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4193
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5337
 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):  6.32E-008 Pa (4.74E-010 mm Hg)
  Log Koa (Koawin est  ): 9.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  47.5 
       Octanol/air (Koa) model:  0.00161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.3300 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.799 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  60.12
      Log Koc:  1.779 

 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 = 0.912 (BCF = 8.163)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.59E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.475E+006  hours   (1.031E+005 days)
    Half-Life from Model Lake :   2.7E+007  hours   (1.125E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       0.1             3.07         1000       
   Water     26.5            1.44e+003    1000       
   Soil      73.2            2.88e+003    1000       
   Sediment  0.117           1.3e+004     0          
     Persistence Time: 1.24e+003 hr

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