ChemSpider 2D Image | 3-(4-Chlorophenyl)-N-[1-(2-methylbenzyl)-1H-pyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide | C21H19ClN4O2

3-(4-Chlorophenyl)-N-[1-(2-methylbenzyl)-1H-pyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

  • Molecular FormulaC21H19ClN4O2
  • Average mass394.854 Da
  • Monoisotopic mass394.119659 Da
  • ChemSpider ID2245029

More details:

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

3-(4-Chlorophenyl)-N-[1-(2-methylbenzyl)-1H-pyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide [ACD/IUPAC Name]
3-(4-Chlorophényl)-N-[1-(2-méthylbenzyl)-1H-pyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide [French] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-N-[1-(2-methylbenzyl)-1H-pyrazol-4-yl]-4,5-dihydro-1,2-oxazol-5-carboxamid [German] [ACD/IUPAC Name]
5-Isoxazolecarboxamide, 3-(4-chlorophenyl)-4,5-dihydro-N-[1-[(2-methylphenyl)methyl]-1H-pyrazol-4-yl]- [ACD/Index Name]
[3-(4-chlorophenyl)(4,5-dihydroisoxazol-5-yl)]-N-{1-[(2-methylphenyl)methyl]pyrazol-4-yl}carboxamide
3-(4-Chloro-phenyl)-4,5-dihydro-isoxazole-5-carboxylic acid [1-(2-methyl-benzyl)-1H-pyrazol-4-yl]-amide
3-(4-chlorophenyl)-N-[1-(2-methylbenzyl)-1H-pyrazol-4-yl]-4,5-dihydro-5-isoxazolecarboxamide

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.664
Molar Refractivity: 108.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 151.74
ACD/KOC (pH 5.5): 1267.08
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 151.77
ACD/KOC (pH 7.4): 1267.36
Polar Surface Area: 69 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 51.3±7.0 dyne/cm
Molar Volume: 293.6±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-012  (Modified Grain method)
    Subcooled liquid VP: 3.52E-010 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):  1.295
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.031053 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.496E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -11.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6420
   Biowin2 (Non-Linear Model)     :   0.2066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9909  (months      )
   Biowin4 (Primary Survey Model) :   3.2496  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2297
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5480
 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):  4.69E-008 Pa (3.52E-010 mm Hg)
  Log Koa (Koawin est  ): 15.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  63.9 
       Octanol/air (Koa) model:  1.53E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.1436 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.955E+005
      Log Koc:  5.291 

 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 = 2.371 (BCF = 234.8)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.038E+010  hours   (1.266E+009 days)
    Half-Life from Model Lake : 3.314E+011  hours   (1.381E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.00073         1.26         1000       
   Water     8.61            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.52            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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