ChemSpider 2D Image | 4-isoxazolecarboxamide, 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(5-methyl-2-pyridinyl)- | C17H13ClFN3O2

4-isoxazolecarboxamide, 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(5-methyl-2-pyridinyl)-

  • Molecular FormulaC17H13ClFN3O2
  • Average mass345.755 Da
  • Monoisotopic mass345.068024 Da
  • ChemSpider ID1039812

More details:






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

4-isoxazolecarboxamide, 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(5-methyl-2-pyridinyl)-
3-(2-Chloro-6-fluoro-phenyl)-5-methyl-isoxazole-4-carboxylic acid (5-methyl-pyridin-2-yl)-amide
3-(2-chloro-6-fluorophenyl)-5-methyl-N-(5-methyl-2-pyridinyl)-4-isoxazolecarboxamide
3-(2-chloro-6-fluorophenyl)-5-methyl-N-(5-methylpyridin-2-yl)-1,2-oxazole-4-carboxamide
515872-51-2 [RN]
MFCD03759417

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

AK-968/41927419 [DBID]
ZINC01021585 [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: 443.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 221.9±28.7 °C
    Index of Refraction: 1.621
    Molar Refractivity: 88.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.90
    ACD/LogD (pH 5.5): 3.29
    ACD/BCF (pH 5.5): 185.57
    ACD/KOC (pH 5.5): 1462.65
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 185.94
    ACD/KOC (pH 7.4): 1465.54
    Polar Surface Area: 68 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 251.5±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) =  4.00
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  506.67  (Adapted Stein & Brown method)
        Melting Pt (deg C):  215.71  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.73E-010  (Modified Grain method)
        Subcooled liquid VP: 1.86E-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):  2.535
           log Kow used: 4.00 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  58.178 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.36E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.105E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.00  (KowWin est)
      Log Kaw used:  -13.255  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.255
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.2446
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.4035  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.2466  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0676
       Biowin6 (MITI Non-Linear Model):   0.0001
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8091
     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):  2.48E-006 Pa (1.86E-008 mm Hg)
      Log Koa (Koawin est  ): 17.255
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.21 
           Octanol/air (Koa) model:  4.42E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.978 
           Mackay model           :  0.99 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  13.4877 E-12 cm3/molecule-sec
          Half-Life =     0.793 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     9.516 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5.556E+004
          Log Koc:  4.745 
    
     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 = 2.378 (BCF = 238.7)
           log Kow used: 4.00 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.36E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.005E+011  hours   (3.335E+010 days)
        Half-Life from Model Lake : 8.733E+012  hours   (3.639E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:              30.06  percent
        Total biodegradation:        0.32  percent
        Total sludge adsorption:    29.74  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       1.57e-007       19           1000       
       Water     4.05            4.32e+003    1000       
       Soil      94.2            8.64e+003    1000       
       Sediment  1.74            3.89e+004    0          
         Persistence Time: 8.11e+003 hr
    
    
    
    
                        

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