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

N-[(1-Ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-5-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

  • Molecular FormulaC19H28N4O2
  • Average mass344.451 Da
  • Monoisotopic mass344.221222 Da
  • ChemSpider ID12532470

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-5-methyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro- [ACD/Index Name]
N-[(1-Ethyl-5-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-5-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-5-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-tetrahydrobenzo[2,1-d]isoxazol-3-yl)]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]carboxamide
5-tert-Butyl-4,5,6,7-tetrahydro-benzo[d]isoxazole-3-carboxylic acid (1-ethyl-5-methyl-1H-pyrazol-4-ylmethyl)-amide
5-tert-butyl-N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide
5-tert-butyl-N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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): 662.01
ACD/KOC (pH 5.5): 3636.49
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 662.50
ACD/KOC (pH 7.4): 3639.21
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    :  4.099E+004
      Log Koc:  4.613 

 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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