ChemSpider 2D Image | 2-(4-Isopropylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-quinolinecarboxamide | C23H21N3O2

2-(4-Isopropylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-quinolinecarboxamide

  • Molecular FormulaC23H21N3O2
  • Average mass371.432 Da
  • Monoisotopic mass371.163391 Da
  • ChemSpider ID860598

More details:

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

2-(4-Isopropylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
2-(4-Isopropylphényl)-N-(5-méthyl-1,2-oxazol-3-yl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(4-Isopropylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-quinolinecarboxamide [ACD/IUPAC Name]
2-(4-Isopropylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)quinoline-4-carboxamide
4-Quinolinecarboxamide, 2-[4-(1-methylethyl)phenyl]-N-(5-methyl-3-isoxazolyl)- [ACD/Index Name]
{2-[4-(methylethyl)phenyl](4-quinolyl)}-N-(5-methylisoxazol-3-yl)carboxamide
2-(4-isopropylphenyl)-N-(5-methyl-3-isoxazolyl)-4-quinolinecarboxamide
2-(4-Isopropyl-phenyl)-quinoline-4-carboxylic acid (5-methyl-isoxazol-3-yl)-amide
312951-86-3 [RN]
GAPLFXZZTCVONK-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15360236 [DBID]
BIM-0019726.P001 [DBID]
CBMicro_019549 [DBID]
ZINC00646948 [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: 511.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.2±3.0 kJ/mol
    Flash Point: 263.1±30.1 °C
    Index of Refraction: 1.651
    Molar Refractivity: 110.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.19
    ACD/LogD (pH 5.5): 5.01
    ACD/BCF (pH 5.5): 3788.97
    ACD/KOC (pH 5.5): 12659.96
    ACD/LogD (pH 7.4): 5.01
    ACD/BCF (pH 7.4): 3802.02
    ACD/KOC (pH 7.4): 12703.57
    Polar Surface Area: 68 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 53.2±3.0 dyne/cm
    Molar Volume: 303.3±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-012  (Modified Grain method)
    Subcooled liquid VP: 2.8E-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):  0.3387
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.88628 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.486E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -13.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8902
   Biowin2 (Non-Linear Model)     :   0.8292
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1744  (months      )
   Biowin4 (Primary Survey Model) :   3.3802  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1516
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2984
 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):  3.73E-008 Pa (2.8E-010 mm Hg)
  Log Koa (Koawin est  ): 18.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  80.4 
       Octanol/air (Koa) model:  1.53E+006 
   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 = 165.7773 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.774 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    :  6.743E+005
      Log Koc:  5.829 

 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 = 3.026 (BCF = 1061)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.164E+012  hours   (1.735E+011 days)
    Half-Life from Model Lake : 4.542E+013  hours   (1.893E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       5.91e-006       1.55         1000       
   Water     6.74            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  14.4            1.3e+004     0          
     Persistence Time: 3.33e+003 hr

    Click to predict properties on the Chemicalize site


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