ChemSpider 2D Image | N-(4-Chlorobenzyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide | C18H15ClN2O2

N-(4-Chlorobenzyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

  • Molecular FormulaC18H15ClN2O2
  • Average mass326.777 Da
  • Monoisotopic mass326.082214 Da
  • ChemSpider ID586515

More details:

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

4-Isoxazolecarboxamide, N-[(4-chlorophenyl)methyl]-5-methyl-3-phenyl- [ACD/Index Name]
N-(4-Chlorbenzyl)-5-methyl-3-phenyl-1,2-oxazol-4-carboxamid [German] [ACD/IUPAC Name]
N-(4-Chlorobenzyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide [ACD/IUPAC Name]
N-(4-Chlorobenzyl)-5-méthyl-3-phényl-1,2-oxazole-4-carboxamide [French] [ACD/IUPAC Name]
313069-16-8 [RN]
5-Methyl-3-phenyl-isoxazole-4-carboxylic acid 4-chloro-benzylamide
AC1LDRL5
AGN-PC-0JUR25
CHEMBL1878529
HMS2866P14
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11532009 [DBID]
ZINC00035707 [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: 516.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.8±3.0 kJ/mol
    Flash Point: 265.9±30.1 °C
    Index of Refraction: 1.601
    Molar Refractivity: 89.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 3.43
    ACD/BCF (pH 5.5): 239.05
    ACD/KOC (pH 5.5): 1754.42
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 239.05
    ACD/KOC (pH 7.4): 1754.42
    Polar Surface Area: 55 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 48.9±3.0 dyne/cm
    Molar Volume: 260.0±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-010  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  2.748
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4504 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.286E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -10.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8025
   Biowin2 (Non-Linear Model)     :   0.8054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1634  (months      )
   Biowin4 (Primary Survey Model) :   3.3527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0675
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1539
 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):  2.92E-006 Pa (2.19E-008 mm Hg)
  Log Koa (Koawin est  ): 15.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03 
       Octanol/air (Koa) model:  285 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.6238 E-12 cm3/molecule-sec
      Half-Life =     0.453 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.433 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.685E+005
      Log Koc:  5.227 

 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 = 2.449 (BCF = 281)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.086E+009  hours   (1.703E+008 days)
    Half-Life from Model Lake : 4.458E+010  hours   (1.857E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       6.99e-005       10.9         1000       
   Water     8.37            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  3.13            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

    Click to predict properties on the Chemicalize site


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