ChemSpider 2D Image | 3-(2-Chlorophenyl)-N-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-N,5-dimethyl-1,2-oxazole-4-carboxamide | C22H19ClN4O4

3-(2-Chlorophenyl)-N-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-N,5-dimethyl-1,2-oxazole-4-carboxamide

  • Molecular FormulaC22H19ClN4O4
  • Average mass438.864 Da
  • Monoisotopic mass438.109497 Da
  • ChemSpider ID4461549

More details:

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

3-(2-Chlorophenyl)-N-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-N,5-dimethyl-1,2-oxazole-4-carboxamide [ACD/IUPAC Name]
3-(2-Chlorophényl)-N-{[3-(4-méthoxyphényl)-1,2,4-oxadiazol-5-yl]méthyl}-N,5-diméthyl-1,2-oxazole-4-carboxamide [French] [ACD/IUPAC Name]
3-(2-Chlorphenyl)-N-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-N,5-dimethyl-1,2-oxazol-4-carboxamid [German] [ACD/IUPAC Name]
4-Isoxazolecarboxamide, 3-(2-chlorophenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,5-dimethyl- [ACD/Index Name]
[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]-N-{[3-(4-methoxyphenyl)(1,2,4-oxadiazol-5-yl)]methyl}-N-methylcarboxamide
3-(2-Chloro-phenyl)-5-methyl-isoxazole-4-carboxylic acid [3-(4-methoxy-phenyl)-[1,2,4]oxadiazol-5-ylmethyl]-methyl-amide
3-(2-chlorophenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,5-dimethyl-1,2-oxazole-4-carboxamide
879586-41-1 [RN]

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

A3942/0167855 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 659.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.0±3.0 kJ/mol
    Flash Point: 352.4±34.3 °C
    Index of Refraction: 1.597
    Molar Refractivity: 113.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.91
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 214.01
    ACD/KOC (pH 5.5): 1620.81
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 214.01
    ACD/KOC (pH 7.4): 1620.81
    Polar Surface Area: 94 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 52.4±3.0 dyne/cm
    Molar Volume: 333.5±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.02E-013  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  3.319
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0892 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.734E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -15.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7529
   Biowin2 (Non-Linear Model)     :   0.5690
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8355  (months      )
   Biowin4 (Primary Survey Model) :   3.2632  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2131
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2577
 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):  2.07E-008 Pa (1.55E-010 mm Hg)
  Log Koa (Koawin est  ): 18.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  145 
       Octanol/air (Koa) model:  8.22E+005 
   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 =  49.8040 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.577 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    :  3.377E+005
      Log Koc:  5.529 

 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 = 1.755 (BCF = 56.83)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.085E+014  hours   (4.523E+012 days)
    Half-Life from Model Lake : 1.184E+015  hours   (4.934E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       5.52e-007       5.16         1000       
   Water     9.96            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.395           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

    Click to predict properties on the Chemicalize site


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