ChemSpider 2D Image | 3376 | C22H27F3O5

3376

  • Molecular FormulaC22H27F3O5
  • Average mass428.442 Da
  • Monoisotopic mass428.181061 Da
  • ChemSpider ID16736900
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(11b,16a)-6,6,9-Trifluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione
(11β,16α)-6,6,9-Trifluor-11,17,21-trihydroxy-16-methylpregna-1,4-dien-3,20-dion [German] [ACD/IUPAC Name]
(11β,16α)-6,6,9-Trifluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione [ACD/IUPAC Name]
(11β,16α)-6,6,9-Trifluoro-11,17,21-trihydroxy-16-méthylprégna-1,4-diène-3,20-dione [French] [ACD/IUPAC Name]
3376
35135-68-3 [RN]
Cormetasone
CORMETHASONE
Pregna-1,4-diene-3,20-dione, 6,6,9-trifluoro-11,17,21-trihydroxy-16-methyl-, (11β,16α)- [ACD/Index Name]
SKF3NCF20A
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 560.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 96.8±6.0 kJ/mol
Flash Point: 292.6±30.1 °C
Index of Refraction: 1.570
Molar Refractivity: 100.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.02
ACD/KOC (pH 5.5): 297.27
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.02
ACD/KOC (pH 7.4): 297.26
Polar Surface Area: 95 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 53.0±5.0 dyne/cm
Molar Volume: 306.5±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-013  (Modified Grain method)
    Subcooled liquid VP: 1.7E-011 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):  27.14
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8747 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 :   2.83E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.490E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -4.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0450
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4667  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6768  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5636
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9889
 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):  2.27E-009 Pa (1.7E-011 mm Hg)
  Log Koa (Koawin est  ): 7.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+003 
       Octanol/air (Koa) model:  3.37E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.000269 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.6602 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.151 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 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    :  235.7
      Log Koc:  2.372 

 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 = 0.991 (BCF = 9.788)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4284  hours   (178.5 days)
    Half-Life from Model Lake : 4.691E+004  hours   (1955 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0852          4.08         1000       
   Water     22.9            4.32e+003    1000       
   Soil      76.9            8.64e+003    1000       
   Sediment  0.122           3.89e+004    0          
     Persistence Time: 2.08e+003 hr




                    

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