ChemSpider 2D Image | 3-(2-Chlorophenyl)-N-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide | C18H15ClN2O3

3-(2-Chlorophenyl)-N-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide

  • Molecular FormulaC18H15ClN2O3
  • Average mass342.776 Da
  • Monoisotopic mass342.077118 Da
  • ChemSpider ID711743

More details:

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

3-(2-Chlorophenyl)-N-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide [ACD/IUPAC Name]
3-(2-Chlorophényl)-N-(4-méthoxyphényl)-5-méthyl-1,2-oxazole-4-carboxamide [French] [ACD/IUPAC Name]
3-(2-Chlorphenyl)-N-(4-methoxyphenyl)-5-methyl-1,2-oxazol-4-carboxamid [German] [ACD/IUPAC Name]
4-Isoxazolecarboxamide, 3-(2-chlorophenyl)-N-(4-methoxyphenyl)-5-methyl- [ACD/Index Name]
(3-(2-CHLOROPHENYL)-5-METHYLISOXAZOL-4-YL)-N-(4-METHOXYPHENYL)FORMAMIDE
[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]-N-(4-methoxyphenyl)carboxamide
153947-76-3 [RN]
3-(2-chlorophenyl)-N-(4-methoxyphenyl)-5-methyl-4-isoxazolecarboxamide
3-(2-chlorophenyl)-N-(4-methoxyphenyl)-5-methylisoxazole-4-carboxamide
AC1LG3FY
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/10400042 [DBID]
BAS 00405183 [DBID]
BIM-0024917.P001 [DBID]
CBMicro_024746 [DBID]
ZINC00326167 [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: 453.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.3±3.0 kJ/mol
    Flash Point: 228.2±28.7 °C
    Index of Refraction: 1.622
    Molar Refractivity: 92.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.67
    ACD/LogD (pH 5.5): 3.76
    ACD/BCF (pH 5.5): 420.53
    ACD/KOC (pH 5.5): 2628.54
    ACD/LogD (pH 7.4): 3.76
    ACD/BCF (pH 7.4): 420.46
    ACD/KOC (pH 7.4): 2628.09
    Polar Surface Area: 64 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 261.8±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.91E-011  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  2.853
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57386 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.409E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -11.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7987
   Biowin2 (Non-Linear Model)     :   0.8379
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0479  (months      )
   Biowin4 (Primary Survey Model) :   3.4019  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1280
   Biowin6 (MITI Non-Linear Model):   0.0164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1708
 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):  1.44E-006 Pa (1.08E-008 mm Hg)
  Log Koa (Koawin est  ): 15.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08 
       Octanol/air (Koa) model:  1.15E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.3038 E-12 cm3/molecule-sec
      Half-Life =     0.480 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.755 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.477E+004
      Log Koc:  4.169 

 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 = 2.348 (BCF = 222.7)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.78E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.268E+010  hours   (9.449E+008 days)
    Half-Life from Model Lake : 2.474E+011  hours   (1.031E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       2.68e-005       11.5         1000       
   Water     8.54            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.32            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

    Click to predict properties on the Chemicalize site


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