ChemSpider 2D Image | N-(1-Ethyl-5-methyl-1H-pyrazol-4-yl)-5-methyl-4-{[3-(trifluoromethyl)phenoxy]methyl}-1,2-oxazole-3-carboxamide | C19H19F3N4O3

N-(1-Ethyl-5-methyl-1H-pyrazol-4-yl)-5-methyl-4-{[3-(trifluoromethyl)phenoxy]methyl}-1,2-oxazole-3-carboxamide

  • Molecular FormulaC19H19F3N4O3
  • Average mass408.374 Da
  • Monoisotopic mass408.140930 Da
  • ChemSpider ID12545777

More details:

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

3-Isoxazolecarboxamide, N-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-5-methyl-4-[[3-(trifluoromethyl)phenoxy]methyl]- [ACD/Index Name]
N-(1-Ethyl-5-methyl-1H-pyrazol-4-yl)-5-methyl-4-{[3-(trifluormethyl)phenoxy]methyl}-1,2-oxazol-3-carboxamid [German] [ACD/IUPAC Name]
N-(1-Ethyl-5-methyl-1H-pyrazol-4-yl)-5-methyl-4-{[3-(trifluoromethyl)phenoxy]methyl}-1,2-oxazole-3-carboxamide [ACD/IUPAC Name]
N-(1-Éthyl-5-méthyl-1H-pyrazol-4-yl)-5-méthyl-4-{[3-(trifluorométhyl)phénoxy]méthyl}-1,2-oxazole-3-carboxamide [French] [ACD/IUPAC Name]
5-Methyl-4-(3-trifluoromethyl-phenoxymethyl)-isoxazole-3-carboxylic acid (1-ethyl-5-methyl-1H-pyrazol-4-yl)-amide
N-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-5-methyl-4-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolecarboxamide
N-(1-ethyl-5-methylpyrazol-4-yl)(5-methyl-4-{[3-(trifluoromethyl)phenoxy]methyl}isoxazol-3-yl)carboxamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 488.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±3.0 kJ/mol
Flash Point: 249.2±28.7 °C
Index of Refraction: 1.574
Molar Refractivity: 98.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 147.03
ACD/KOC (pH 5.5): 1238.78
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 147.07
ACD/KOC (pH 7.4): 1239.15
Polar Surface Area: 82 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 40.2±7.0 dyne/cm
Molar Volume: 299.4±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.96E-011  (Modified Grain method)
    Subcooled liquid VP: 9.86E-009 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):  0.379
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28993 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.129E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -12.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4841
   Biowin2 (Non-Linear Model)     :   0.0858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5217  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1296  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0107
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8354
 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):  1.31E-006 Pa (9.86E-009 mm Hg)
  Log Koa (Koawin est  ): 16.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28 
       Octanol/air (Koa) model:  1.54E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.0707 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.620 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.107E+004
      Log Koc:  4.324 

 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 = 2.776 (BCF = 597.3)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.39E+010  hours   (3.913E+009 days)
    Half-Life from Model Lake : 1.024E+012  hours   (4.268E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       2.64e-006       1.24         1000       
   Water     3.57            4.32e+003    1000       
   Soil      90.9            8.64e+003    1000       
   Sediment  5.56            3.89e+004    0          
     Persistence Time: 8.59e+003 hr

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