ChemSpider 2D Image | 3-(4-Methoxyphenyl)-6-(trifluoromethyl)[1,2]oxazolo[4,5-b]pyridine | C14H9F3N2O2

3-(4-Methoxyphenyl)-6-(trifluoromethyl)[1,2]oxazolo[4,5-b]pyridine

  • Molecular FormulaC14H9F3N2O2
  • Average mass294.229 Da
  • Monoisotopic mass294.061615 Da
  • ChemSpider ID2981324

More details:

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

3-(4-Methoxyphenyl)-6-(trifluormethyl)[1,2]oxazolo[4,5-b]pyridin [German] [ACD/IUPAC Name]
3-(4-Methoxyphenyl)-6-(trifluoromethyl)[1,2]oxazolo[4,5-b]pyridine [ACD/IUPAC Name]
3-(4-Méthoxyphényl)-6-(trifluorométhyl)[1,2]oxazolo[4,5-b]pyridine [French] [ACD/IUPAC Name]
Isoxazolo[4,5-b]pyridine, 3-(4-methoxyphenyl)-6-(trifluoromethyl)- [ACD/Index Name]
3-(4-methoxyphenyl)-6-(trifluoromethyl)-[1,2]oxazolo[4,5-b]pyridine
3-(4-methoxyphenyl)-6-(trifluoromethyl)isoxazolo[4,5-b]pyridine
339106-71-7 [RN]
methyl 4-[6-(trifluoromethyl)isoxazolo[4,5-b]pyridin-3-yl]phenyl ether
MFCD00244719 [MDL number]

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

MLS000540019 [DBID]
SMR000125477 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 407.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.3±3.0 kJ/mol
    Flash Point: 200.1±28.7 °C
    Index of Refraction: 1.551
    Molar Refractivity: 68.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.05
    ACD/LogD (pH 5.5): 3.31
    ACD/BCF (pH 5.5): 192.67
    ACD/KOC (pH 5.5): 1503.39
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 192.67
    ACD/KOC (pH 7.4): 1503.39
    Polar Surface Area: 48 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 39.5±3.0 dyne/cm
    Molar Volume: 215.6±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-006  (Modified Grain method)
    Subcooled liquid VP: 3.65E-005 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):  13.6
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.941 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.690E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -7.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2190
   Biowin2 (Non-Linear Model)     :   0.0100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9779  (months      )
   Biowin4 (Primary Survey Model) :   3.2259  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1339
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3619
 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):  0.00487 Pa (3.65E-005 mm Hg)
  Log Koa (Koawin est  ): 11.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000616 
       Octanol/air (Koa) model:  0.0664 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0218 
       Mackay model           :  0.047 
       Octanol/air (Koa) model:  0.842 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.9407 E-12 cm3/molecule-sec
      Half-Life =     0.596 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.154 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0344 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.951E+005
      Log Koc:  5.290 

 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 = 1.995 (BCF = 98.86)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.511E+006  hours   (1.463E+005 days)
    Half-Life from Model Lake : 3.831E+007  hours   (1.596E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.00141         14.3         1000       
   Water     9.22            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.794           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

    Click to predict properties on the Chemicalize site


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