ChemSpider 2D Image | 2-(4-Methylphenyl)-N-(2-pyridinyl)-4-quinolinecarboxamide | C22H17N3O

2-(4-Methylphenyl)-N-(2-pyridinyl)-4-quinolinecarboxamide

  • Molecular FormulaC22H17N3O
  • Average mass339.390 Da
  • Monoisotopic mass339.137177 Da
  • ChemSpider ID758194

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

2-(4-Methylphenyl)-N-(2-pyridinyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
2-(4-Méthylphényl)-N-(2-pyridinyl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(4-Methylphenyl)-N-(2-pyridinyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
4-Quinolinecarboxamide, 2-(4-methylphenyl)-N-2-pyridinyl- [ACD/Index Name]
[2-(4-methylphenyl)(4-quinolyl)]-N-(2-pyridyl)carboxamide
2-(4-methylphenyl)-N-(pyridin-2-yl)quinoline-4-carboxamide
2-(4-methylphenyl)-N-2-pyridinyl-4-quinolinecarboxamide
2-(4-methylphenyl)-N-pyridin-2-ylquinoline-4-carboxamide
2-p-Tolyl-quinoline-4-carboxylic acid pyridin-2-ylamide
352677-16-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11986714 [DBID]
ZINC00433135 [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: 498.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.7±3.0 kJ/mol
    Flash Point: 255.3±28.7 °C
    Index of Refraction: 1.698
    Molar Refractivity: 104.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 3.97
    ACD/BCF (pH 5.5): 614.70
    ACD/KOC (pH 5.5): 3440.37
    ACD/LogD (pH 7.4): 3.98
    ACD/BCF (pH 7.4): 619.72
    ACD/KOC (pH 7.4): 3468.43
    Polar Surface Area: 55 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 59.2±3.0 dyne/cm
    Molar Volume: 270.4±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-012  (Modified Grain method)
    Subcooled liquid VP: 4.42E-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):  0.9652
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52306 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.328E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -15.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6962
   Biowin2 (Non-Linear Model)     :   0.4550
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1059  (months      )
   Biowin4 (Primary Survey Model) :   3.4762  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0561
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7031
 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):  5.89E-008 Pa (4.42E-010 mm Hg)
  Log Koa (Koawin est  ): 19.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  50.9 
       Octanol/air (Koa) model:  1.17E+007 
   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 =  14.6550 E-12 cm3/molecule-sec
      Half-Life =     0.730 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.758 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    :  2.518E+005
      Log Koc:  5.401 

 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 = 2.790 (BCF = 617.3)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.235E+013  hours   (2.598E+012 days)
    Half-Life from Model Lake : 6.802E+014  hours   (2.834E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       2.51e-007       17.5         1000       
   Water     7.61            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  8.05            1.3e+004     0          
     Persistence Time: 3.11e+003 hr

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