ChemSpider 2D Image | 3-[5-hydroxy-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]-4,6-dimethylpyridin-2(1H)-one | C11H11F3N2O3

3-[5-hydroxy-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]-4,6-dimethylpyridin-2(1H)-one

  • Molecular FormulaC11H11F3N2O3
  • Average mass276.212 Da
  • Monoisotopic mass276.072174 Da
  • ChemSpider ID20134838

More details:

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

2(1H)-Pyridinone, 3-[4,5-dihydro-5-hydroxy-5-(trifluoromethyl)-3-isoxazolyl]-4,6-dimethyl- [ACD/Index Name]
3-[5-Hydroxy-5-(trifluormethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4,6-dimethyl-2(1H)-pyridinon [German] [ACD/IUPAC Name]
3-[5-Hydroxy-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4,6-dimethyl-2(1H)-pyridinone [ACD/IUPAC Name]
3-[5-Hydroxy-5-(trifluorométhyl)-4,5-dihydro-1,2-oxazol-3-yl]-4,6-diméthyl-2(1H)-pyridinone [French] [ACD/IUPAC Name]
3-[5-hydroxy-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]-4,6-dimethylpyridin-2(1H)-one
3-(2-hydroxy-4,6-dimethylpyridin-3-yl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-5-ol
3-(5-Hydroxy-5-trifluoromethyl-4,5-dihydro-isoxazol-3-yl)-4,6-dimethyl-1H-pyridin-2-one
3-(5-Hydroxy-5-trifluoromethyl-4,5-dihydro-isoxazol-3-yl)-4,6-dimethyl-pyridin-2-ol
3-[5-hydroxy-5-(trifluoromethyl)(4,5-dihydroisoxazol-3-yl)]-4,6-dimethylhydropyridin-2-one
3-[5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4,6-dimethylpyridin-2(1H)-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.550
    Molar Refractivity: 57.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.09
    ACD/LogD (pH 5.5): 0.77
    ACD/BCF (pH 5.5): 2.27
    ACD/KOC (pH 5.5): 62.58
    ACD/LogD (pH 7.4): 0.77
    ACD/BCF (pH 7.4): 2.27
    ACD/KOC (pH 7.4): 62.47
    Polar Surface Area: 71 Å2
    Polarizability: 22.9±0.5 10-24cm3
    Surface Tension: 39.9±7.0 dyne/cm
    Molar Volume: 180.9±7.0 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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.99E-009  (Modified Grain method)
    Subcooled liquid VP: 1.72E-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):  2085
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1001.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.044E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -11.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1218
   Biowin2 (Non-Linear Model)     :   0.0036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8095  (months      )
   Biowin4 (Primary Survey Model) :   3.2268  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1635
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4187
 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):  2.29E-005 Pa (1.72E-007 mm Hg)
  Log Koa (Koawin est  ): 12.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.131 
       Octanol/air (Koa) model:  0.366 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.825 
       Mackay model           :  0.913 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.0559 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.036 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 0.869 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  578.2
      Log Koc:  2.762 

 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 = 0.118 (BCF = 1.313)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.176E+009  hours   (2.157E+008 days)
    Half-Life from Model Lake : 5.646E+010  hours   (2.353E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.38e-005       0.671        1000       
   Water     42.5            1.44e+003    1000       
   Soil      57.4            2.88e+003    1000       
   Sediment  0.0921          1.3e+004     0          
     Persistence Time: 1.3e+003 hr

    Click to predict properties on the Chemicalize site


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