ChemSpider 2D Image | 3-(2-chlorophenyl)-N-(4-acetamidophenyl)-5-methyl-1,2-oxazole-4-carboxamide | C19H16ClN3O3

3-(2-chlorophenyl)-N-(4-acetamidophenyl)-5-methyl-1,2-oxazole-4-carboxamide

  • Molecular FormulaC19H16ClN3O3
  • Average mass369.802 Da
  • Monoisotopic mass369.088013 Da
  • ChemSpider ID470392

More details:

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

3-(2-chlorophenyl)-N-(4-acetamidophenyl)-5-methyl-1,2-oxazole-4-carboxamide
4-Isoxazolecarboxamide, N-[4-(acetylamino)phenyl]-3-(2-chlorophenyl)-5-methyl- [ACD/Index Name]
N-(4-Acetamidophenyl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide [ACD/IUPAC Name]
N-(4-Acétamidophényl)-3-(2-chlorophényl)-5-méthyl-1,2-oxazole-4-carboxamide [French] [ACD/IUPAC Name]
N-(4-Acetamidophenyl)-3-(2-chlorphenyl)-5-methyl-1,2-oxazol-4-carboxamid [German] [ACD/IUPAC Name]
294876-16-7 [RN]
Isoxazole-4-carboxamide, 3-(2-chlorophenyl)-5-methyl-N-(4-acetylaminophenyl)-
MFCD00955151 [MDL number]
MS-7479
N-(4-((3-(2-CHLOROPHENYL)-5-METHYLISOXAZOL-4-YL)CARBONYLAMINO)PHENYL)ETHANAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1924/0080942 [DBID]
BAS 02064239 [DBID]
ZINC00898053 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 547.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 285.1±30.1 °C
Index of Refraction: 1.658
Molar Refractivity: 99.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.19
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.46
ACD/KOC (pH 5.5): 322.81
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.46
ACD/KOC (pH 7.4): 322.81
Polar Surface Area: 84 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 57.4±3.0 dyne/cm
Molar Volume: 270.9±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.55E-014  (Modified Grain method)
    Subcooled liquid VP: 3.64E-011 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):  13.29
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.67638 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.130E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -13.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8640
   Biowin2 (Non-Linear Model)     :   0.8457
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9921  (months      )
   Biowin4 (Primary Survey Model) :   3.4912  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0210
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9167
 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):  4.85E-009 Pa (3.64E-011 mm Hg)
  Log Koa (Koawin est  ): 16.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  618 
       Octanol/air (Koa) model:  3.9E+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 =  16.8223 E-12 cm3/molecule-sec
      Half-Life =     0.636 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.630 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    :  2.86E+004
      Log Koc:  4.456 

 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 = 1.598 (BCF = 39.6)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.659E+011  hours   (3.191E+010 days)
    Half-Life from Model Lake : 8.356E+012  hours   (3.481E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       0.000335        15.3         1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.258           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

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