ChemSpider 2D Image | Setileuton | C22H17F4N3O4

Setileuton

  • Molecular FormulaC22H17F4N3O4
  • Average mass463.382 Da
  • Monoisotopic mass463.115509 Da
  • ChemSpider ID10030641

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

0U2750935P
2H-1-Benzopyran-2-one, 4-(4-fluorophenyl)-7-[[[5-[(1S)-1-hydroxy-1-(trifluoromethyl)propyl]-1,3,4-oxadiazol-2-yl]amino]methyl]- [ACD/Index Name]
4-(4-Fluorophenyl)-7-[({5-[(2S)-1,1,1-trifluoro-2-hydroxy-2-butanyl]-1,3,4-oxadiazol-2-yl}amino)methyl]-2H-chromen-2-one [ACD/IUPAC Name]
4-(4-Fluorophényl)-7-[({5-[(2S)-1,1,1-trifluoro-2-hydroxy-2-butanyl]-1,3,4-oxadiazol-2-yl}amino)méthyl]-2H-chromén-2-one [French] [ACD/IUPAC Name]
4-(4-Fluorphenyl)-7-[({5-[(2S)-1,1,1-trifluor-2-hydroxy-2-butanyl]-1,3,4-oxadiazol-2-yl}amino)methyl]-2H-chromen-2-on [German] [ACD/IUPAC Name]
910656-27-8 [RN]
Setileuton [INN] [USAN]
setileutón [Spanish] [INN]
sétileuton [French] [INN]
setileutonum [Latin] [INN]
More...

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

9127 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 609.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.2±3.0 kJ/mol
Flash Point: 322.5±34.3 °C
Index of Refraction: 1.599
Molar Refractivity: 107.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.88
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1586.63
ACD/KOC (pH 5.5): 6799.68
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1576.41
ACD/KOC (pH 7.4): 6755.85
Polar Surface Area: 97 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 313.5±3.0 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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.4E-015  (Modified Grain method)
    Subcooled liquid VP: 1.32E-012 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):  6.46
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.696 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.097E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -13.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.404
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0470
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0484  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8854  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1864
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3075
 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):  1.76E-010 Pa (1.32E-012 mm Hg)
  Log Koa (Koawin est  ): 16.404
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E+004 
       Octanol/air (Koa) model:  6.22E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.3729 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.985001 E-17 cm3/molecule-sec
      Half-Life =     0.076 Days (at 7E11 mol/cm3)
      Half-Life =      1.835 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    :  1.019E+004
      Log Koc:  4.008 

 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 = 1.354 (BCF = 22.6)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  4.51E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.795E+012  hours   (1.164E+011 days)
    Half-Life from Model Lake : 3.049E+013  hours   (1.27E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       0.00114         0.719        1000       
   Water     10.2            4.32e+003    1000       
   Soil      89.6            8.64e+003    1000       
   Sediment  0.131           3.89e+004    0          
     Persistence Time: 4.96e+003 hr

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