ChemSpider 2D Image | flumedroxone | C22H29F3O3

flumedroxone

  • Molecular FormulaC22H29F3O3
  • Average mass398.459 Da
  • Monoisotopic mass398.206879 Da
  • ChemSpider ID16736667
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(6α)-17-Hydroxy-6-(trifluormethyl)pregn-4-en-3,20-dion [German] [ACD/IUPAC Name]
(6α)-17-Hydroxy-6-(trifluoromethyl)pregn-4-ene-3,20-dione [ACD/IUPAC Name]
(6α)-17-Hydroxy-6-(trifluorométhyl)prégn-4-ène-3,20-dione [French] [ACD/IUPAC Name]
15687-21-5 [RN]
17-Acetyloxy-6a-(trifluoromethyl)preg-4-ene,3,20-dione
17-Acetyloxy-6α-(trifluoromethyl)preg-4-ene,3,20-dione
17-Hydroxy-6α-(trifluoromethyl)pregn-4-ene-3,20-dione
flumedroxona [Spanish] [INN]
flumedroxone [INN] [Wiki]
flumédroxone [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2035 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 481.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 86.0±6.0 kJ/mol
Flash Point: 245.2±28.7 °C
Index of Refraction: 1.525
Molar Refractivity: 97.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 246.76
ACD/KOC (pH 5.5): 1794.74
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 246.76
ACD/KOC (pH 7.4): 1794.73
Polar Surface Area: 54 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 41.8±5.0 dyne/cm
Molar Volume: 318.2±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):  424.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.25E-010  (Modified Grain method)
    Subcooled liquid VP: 3.53E-008 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):  4.592
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32309 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 :   1.06E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.056E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -5.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5007
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1243  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4937  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2124
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9449
 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):  4.71E-006 Pa (3.53E-008 mm Hg)
  Log Koa (Koawin est  ): 9.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.637 
       Octanol/air (Koa) model:  0.000471 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.0363 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.8396 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.260 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2741
      Log Koc:  3.438 

 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 = 2.315 (BCF = 206.4)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.103E+004  hours   (459.5 days)
    Half-Life from Model Lake : 1.205E+005  hours   (5020 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       0.0208          2.28         1000       
   Water     6.34            4.32e+003    1000       
   Soil      91.4            8.64e+003    1000       
   Sediment  2.2             3.89e+004    0          
     Persistence Time: 4.69e+003 hr




                    

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