ChemSpider 2D Image | Flumedroxone Acetate | C24H31F3O4

Flumedroxone Acetate

  • Molecular FormulaC24H31F3O4
  • Average mass440.496 Da
  • Monoisotopic mass440.217438 Da
  • ChemSpider ID166814
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(6a)-17-(Acetyloxy)-6-(trifluoromethyl)pregn-4-ene-3,20-dione
(6α)-3,20-Dioxo-6-(trifluormethyl)pregn-4-en-17-yl-acetat [German] [ACD/IUPAC Name]
(6α)-3,20-Dioxo-6-(trifluoromethyl)pregn-4-en-17-yl acetate [ACD/IUPAC Name]
17-Acetoxy-6a-(trifluoromethyl)progesterone
17-Acetoxy-6α-(trifluoromethyl)progesterone
17-Acetoxy-6α-(trifluoromethyl)progesterone
17-Hydroxy-6a-(trifluoromethyl)pregn-4-ene-3,20-dione Acetate
17-Hydroxy-6a-(trifluoromethyl)progesterone Acetate
17-Hydroxy-6α-(trifluoromethyl)progesterone acetate
17-Hydroxy-6α-(trifluoromethyl)progesterone acetate
More...

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

S0S93EK936 [DBID]
WG 537 [DBID]
NSC 52412 [DBID]
NSC52412 [DBID]
UNII:S0S93EK936 [DBID]
UNII-S0S93EK936 [DBID]
WG-537 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 491.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 241.9±23.6 °C
Index of Refraction: 1.513
Molar Refractivity: 107.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 673.60
ACD/KOC (pH 5.5): 3682.74
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 673.60
ACD/KOC (pH 7.4): 3682.74
Polar Surface Area: 60 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 40.4±5.0 dyne/cm
Molar Volume: 356.0±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-008  (Modified Grain method)
    MP  (exp database):  206.5 deg C
    Subcooled liquid VP: 8.95E-007 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):  0.2442
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.317 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.540E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -6.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3465
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1716  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6620  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4315
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8526
 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):  0.000119 Pa (8.95E-007 mm Hg)
  Log Koa (Koawin est  ): 10.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0251 
       Octanol/air (Koa) model:  0.0167 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.476 
       Mackay model           :  0.668 
       Octanol/air (Koa) model:  0.572 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.7417 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.262 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): 0.572 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.521E+004
      Log Koc:  4.402 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.548E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.020  days   
  Kb Half-Life at pH 7:       2.300  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.767 (BCF = 585)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.078E+005  hours   (4491 days)
    Half-Life from Model Lake : 1.176E+006  hours   (4.9E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.0147          2.28         1000       
   Water     5.03            4.32e+003    1000       
   Soil      87.3            8.64e+003    1000       
   Sediment  7.65            3.89e+004    0          
     Persistence Time: 5.64e+003 hr




                    

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