ChemSpider 2D Image | 3-(2-Chlorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide | C20H19ClN2O3

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

  • Molecular FormulaC20H19ClN2O3
  • Average mass370.829 Da
  • Monoisotopic mass370.108429 Da
  • ChemSpider ID1027011

More details:

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

3-(2-Chlorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide [ACD/IUPAC Name]
3-(2-Chlorophényl)-N-[2-(4-méthoxyphényl)éthyl]-5-méthyl-1,2-oxazole-4-carboxamide [French] [ACD/IUPAC Name]
3-(2-Chlorphenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-methyl-1,2-oxazol-4-carboxamid [German] [ACD/IUPAC Name]
4-Isoxazolecarboxamide, 3-(2-chlorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-methyl- [ACD/Index Name]
[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]carboxamide
3-(2-Chloro-phenyl)-5-methyl-isoxazole-4-carboxylic acid [2-(4-methoxy-phenyl)-ethyl]-amide
3-(2-chlorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-methyl-4-isoxazolecarboxamide
313393-43-0 [RN]
5701-84-8 [RN]
MFCD01336718

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

AK-968/11843581 [DBID]
BIM-0028692.P001 [DBID]
CBMicro_028637 [DBID]
MLS000532891 [DBID]
SMR000140329 [DBID]
ZINC00995046 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 543.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.1±3.0 kJ/mol
    Flash Point: 282.3±30.1 °C
    Index of Refraction: 1.583
    Molar Refractivity: 100.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 4.03
    ACD/BCF (pH 5.5): 678.67
    ACD/KOC (pH 5.5): 3702.56
    ACD/LogD (pH 7.4): 4.03
    ACD/BCF (pH 7.4): 678.67
    ACD/KOC (pH 7.4): 3702.56
    Polar Surface Area: 64 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 46.3±3.0 dyne/cm
    Molar Volume: 300.5±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-011  (Modified Grain method)
    Subcooled liquid VP: 2.76E-009 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):  0.484
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.704E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -12.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8400
   Biowin2 (Non-Linear Model)     :   0.8607
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9110  (months      )
   Biowin4 (Primary Survey Model) :   3.2929  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0383
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2666
 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):  3.68E-007 Pa (2.76E-009 mm Hg)
  Log Koa (Koawin est  ): 16.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15 
       Octanol/air (Koa) model:  1.35E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.6123 E-12 cm3/molecule-sec
      Half-Life =     0.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.259E+005
      Log Koc:  5.354 

 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 = 2.889 (BCF = 774.7)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.527E+010  hours   (2.303E+009 days)
    Half-Life from Model Lake : 6.029E+011  hours   (2.512E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       4.28e-005       5.28         1000       
   Water     7.29            1.44e+003    1000       
   Soil      82.3            2.88e+003    1000       
   Sediment  10.4            1.3e+004     0          
     Persistence Time: 3.19e+003 hr

    Click to predict properties on the Chemicalize site


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