ChemSpider 2D Image | 5-[3-(2-Chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole | C19H11ClF3N3O3

5-[3-(2-Chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

  • Molecular FormulaC19H11ClF3N3O3
  • Average mass421.757 Da
  • Monoisotopic mass421.044098 Da
  • ChemSpider ID21360695

More details:

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

1,2,4-Oxadiazole, 5-[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]-3-[4-(trifluoromethoxy)phenyl]- [ACD/Index Name]
5-[3-(2-Chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole [ACD/IUPAC Name]
5-[3-(2-Chlorophényl)-5-méthyl-1,2-oxazol-4-yl]-3-[4-(trifluorométhoxy)phényl]-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
5-[3-(2-Chlorphenyl)-5-methyl-1,2-oxazol-4-yl]-3-[4-(trifluormethoxy)phenyl]-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
951927-54-1 [RN]
AGN-PC-01KRV9
AKOS005577713
MCULE-8945363201
MolPort-005-922-779
STK646927
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 518.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.2±3.0 kJ/mol
    Flash Point: 267.5±32.9 °C
    Index of Refraction: 1.553
    Molar Refractivity: 95.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.45
    ACD/LogD (pH 5.5): 4.93
    ACD/BCF (pH 5.5): 3278.54
    ACD/KOC (pH 5.5): 11431.91
    ACD/LogD (pH 7.4): 4.93
    ACD/BCF (pH 7.4): 3278.54
    ACD/KOC (pH 7.4): 11431.91
    Polar Surface Area: 74 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 44.2±3.0 dyne/cm
    Molar Volume: 299.2±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-010  (Modified Grain method)
    Subcooled liquid VP: 2.31E-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):  0.04738
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.031921 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.635E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -8.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0305
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4146  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8081  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1819
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5234
 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):  3.08E-006 Pa (2.31E-008 mm Hg)
  Log Koa (Koawin est  ): 14.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  41.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.5874 E-12 cm3/molecule-sec
      Half-Life =     0.362 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.338 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.297E+006
      Log Koc:  6.361 

 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 = 3.515 (BCF = 3275)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.823E+007  hours   (1.176E+006 days)
    Half-Life from Model Lake : 3.079E+008  hours   (1.283E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       0.00269         8.68         1000       
   Water     2.07            4.32e+003    1000       
   Soil      71              8.64e+003    1000       
   Sediment  26.9            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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