ChemSpider 2D Image | N4-(8-quinolyl)-3-(2-chlorophenyl)-5-methylisoxazole-4-carboxamide | C20H14ClN3O2

N4-(8-quinolyl)-3-(2-chlorophenyl)-5-methylisoxazole-4-carboxamide

  • Molecular FormulaC20H14ClN3O2
  • Average mass363.797 Da
  • Monoisotopic mass363.077454 Da
  • ChemSpider ID952930

More details:

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

3-(2-Chlorophényl)-5-méthyl-N-(8-quinoléinyl)-1,2-oxazole-4-carboxamide [French] [ACD/IUPAC Name]
3-(2-Chlorophenyl)-5-methyl-N-(8-quinolinyl)-1,2-oxazole-4-carboxamide [ACD/IUPAC Name]
3-(2-chlorophenyl)-5-methyl-N-(quinolin-8-yl)-1,2-oxazole-4-carboxamide
4-Isoxazolecarboxamide, 3-(2-chlorophenyl)-5-methyl-N-8-quinolinyl- [ACD/Index Name]
N-(8-Chinolinyl)-3-(2-chlorphenyl)-5-methyl-1,2-oxazol-4-carboxamid [German] [ACD/IUPAC Name]
N4-(8-quinolyl)-3-(2-chlorophenyl)-5-methylisoxazole-4-carboxamide
218287-94-6 [RN]
3-(2-Chloro-phenyl)-5-methyl-isoxazole-4-carboxylic acid quinolin-8-ylamide
3-(2-chlorophenyl)-5-methyl-N-quinolin-8-yl-1,2-oxazole-4-carboxamide
5857-85-2 [RN]

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

BAS 01279305 [DBID]
BIM-0035368.P001 [DBID]
CBMicro_035315 [DBID]
EU-0082487 [DBID]
Maybridge1_000860 [DBID]
MLS000108665 [DBID]
SMR000104618 [DBID]
ZINC00856081 [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: 512.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 263.5±30.1 °C
    Index of Refraction: 1.691
    Molar Refractivity: 101.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.72
    ACD/LogD (pH 5.5): 3.51
    ACD/BCF (pH 5.5): 271.70
    ACD/KOC (pH 5.5): 1922.52
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 271.79
    ACD/KOC (pH 7.4): 1923.12
    Polar Surface Area: 68 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 60.6±3.0 dyne/cm
    Molar Volume: 265.2±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-012  (Modified Grain method)
    Subcooled liquid VP: 4.82E-010 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):  0.3856
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1861 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.483E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -14.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6567
   Biowin2 (Non-Linear Model)     :   0.2881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0595  (months      )
   Biowin4 (Primary Survey Model) :   3.2944  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1137
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4601
 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):  6.43E-008 Pa (4.82E-010 mm Hg)
  Log Koa (Koawin est  ): 19.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46.7 
       Octanol/air (Koa) model:  3.94E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.0933 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.526 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    :  1.408E+006
      Log Koc:  6.148 

 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 = 3.017 (BCF = 1039)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.084E+013  hours   (4.518E+011 days)
    Half-Life from Model Lake : 1.183E+014  hours   (4.928E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       1.28e-006       3.05         1000       
   Water     6.77            1.44e+003    1000       
   Soil      79              2.88e+003    1000       
   Sediment  14.2            1.3e+004     0          
     Persistence Time: 3.32e+003 hr

    Click to predict properties on the Chemicalize site


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