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ChemSpider 2D Image | N4-(4-isopropylphenyl)-3-(2-chlorophenyl)-5-methylisoxazole-4-carboxamide | C20H19ClN2O2

N4-(4-isopropylphenyl)-3-(2-chlorophenyl)-5-methylisoxazole-4-carboxamide

  • Molecular FormulaC20H19ClN2O2
  • Average mass354.830 Da
  • Monoisotopic mass354.113495 Da
  • ChemSpider ID1042531

More details:

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

3-(2-chlorophenyl)-5-methyl-N-[4-(propan-2-yl)phenyl]-1,2-oxazole-4-carboxamide
3-(2-Chlorophenyl)-N-(4-isopropylphenyl)-5-methyl-1,2-oxazole-4-carboxamide [ACD/IUPAC Name]
3-(2-Chlorophényl)-N-(4-isopropylphényl)-5-méthyl-1,2-oxazole-4-carboxamide [French] [ACD/IUPAC Name]
3-(2-Chlorphenyl)-N-(4-isopropylphenyl)-5-methyl-1,2-oxazol-4-carboxamid [German] [ACD/IUPAC Name]
4-Isoxazolecarboxamide, 3-(2-chlorophenyl)-5-methyl-N-[4-(1-methylethyl)phenyl]- [ACD/Index Name]
N4-(4-isopropylphenyl)-3-(2-chlorophenyl)-5-methylisoxazole-4-carboxamide
[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]-N-[4-(methylethyl)phenyl]carboxamide
2ZW
3-(2-Chloro-phenyl)-5-methyl-isoxazole-4-carboxylic acid (4-isopropyl-phenyl)-amide
3-(2-chlorophenyl)-5-methyl-N-(4-propan-2-ylphenyl)-1,2-oxazole-4-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0009824.P001 [DBID]
CBMicro_009627 [DBID]
ZINC01045123 [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: 446.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.5±3.0 kJ/mol
    Flash Point: 224.0±28.7 °C
    Index of Refraction: 1.609
    Molar Refractivity: 99.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.06
    ACD/LogD (pH 5.5): 5.11
    ACD/BCF (pH 5.5): 4486.50
    ACD/KOC (pH 5.5): 14309.54
    ACD/LogD (pH 7.4): 5.11
    ACD/BCF (pH 7.4): 4486.32
    ACD/KOC (pH 7.4): 14308.98
    Polar Surface Area: 55 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 287.9±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.62E-011  (Modified Grain method)
    Subcooled liquid VP: 8.47E-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):  0.1615
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.053217 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.914E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -10.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7157
   Biowin2 (Non-Linear Model)     :   0.4502
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0045  (months      )
   Biowin4 (Primary Survey Model) :   3.2388  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1124
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5098
 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):  1.13E-006 Pa (8.47E-009 mm Hg)
  Log Koa (Koawin est  ): 15.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66 
       Octanol/air (Koa) model:  818 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4413 E-12 cm3/molecule-sec
      Half-Life =     0.390 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.677 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.025E+005
      Log Koc:  5.011 

 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 = 3.407 (BCF = 2551)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.025E+008  hours   (2.927E+007 days)
    Half-Life from Model Lake : 7.663E+009  hours   (3.193E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       0.000822        9.36         1000       
   Water     4.78            1.44e+003    1000       
   Soil      65.9            2.88e+003    1000       
   Sediment  29.3            1.3e+004     0          
     Persistence Time: 3.97e+003 hr

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