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Search term: KUAJJIPYSCHPSR (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 5-(1,1-Dimethylethyl)-N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide | C19H28N4O2


  • Molecular FormulaC19H28N4O2
  • Average mass344.451 Da
  • Monoisotopic mass344.221222 Da
  • ChemSpider ID12532482

More details:

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

1,2-Benzisoxazole-3-carboxamide, 5-(1,1-dimethylethyl)-N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro- [ACD/Index Name]
1005627-34-8 [RN]
N-[(1-Ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-5-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-carboxamid [German] [ACD/IUPAC Name]
N-[(1-Ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-5-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide [ACD/IUPAC Name]
N-[(1-Éthyl-3-méthyl-1H-pyrazol-4-yl)méthyl]-5-(2-méthyl-2-propanyl)-4,5,6,7-tétrahydro-1,2-benzoxazole-3-carboxamide [French] [ACD/IUPAC Name]
5-tert-Butyl-4,5,6,7-tetrahydro-benzo[d]isoxazole-3-carboxylic acid (1-ethyl-3-methyl-1H-pyrazol-4-ylmethyl)-amide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 516.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 266.4±30.1 °C
    Index of Refraction: 1.606
    Molar Refractivity: 97.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): 4.01
    ACD/BCF (pH 5.5): 662.12
    ACD/KOC (pH 5.5): 3637.08
    ACD/LogD (pH 7.4): 4.01
    ACD/BCF (pH 7.4): 662.51
    ACD/KOC (pH 7.4): 3639.22
    Polar Surface Area: 73 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 41.9±7.0 dyne/cm
    Molar Volume: 282.6±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) =  5.17
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  490.59  (Adapted Stein & Brown method)
        Melting Pt (deg C):  208.20  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.41E-010  (Modified Grain method)
        Subcooled liquid VP: 4.75E-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):  0.2564
           log Kow used: 5.17 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  18.167 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.60E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.563E-010 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.17  (KowWin est)
      Log Kaw used:  -10.973  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.143
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7738
       Biowin2 (Non-Linear Model)     :   0.6935
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9471  (months      )
       Biowin4 (Primary Survey Model) :   3.1972  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1526
       Biowin6 (MITI Non-Linear Model):   0.0042
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1570
     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):  6.33E-006 Pa (4.75E-008 mm Hg)
      Log Koa (Koawin est  ): 16.143
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.474 
           Octanol/air (Koa) model:  3.41E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.945 
           Mackay model           :  0.974 
           Octanol/air (Koa) model:  1 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 137.1478 E-12 cm3/molecule-sec
          Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.936 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4.015E+004
          Log Koc:  4.604 
     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 = 3.282 (BCF = 1915)
           log Kow used: 5.17 (estimated)
     Volatilization from Water:
        Henry LC:  2.6E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.179E+009  hours   (1.741E+008 days)
        Half-Life from Model Lake : 4.559E+010  hours   (1.9E+009 days)
     Removal In Wastewater Treatment:
        Total removal:              82.41  percent
        Total biodegradation:        0.71  percent
        Total sludge adsorption:    81.70  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       2.53e-005       1.87         1000       
       Water     5.46            1.44e+003    1000       
       Soil      70.5            2.88e+003    1000       
       Sediment  24              1.3e+004     0          
         Persistence Time: 3.73e+003 hr

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