ChemSpider 2D Image | 4-(3-Methyl-2-(p-tolyl)quinoline-4-carboxamido)benzoic acid | C25H20N2O3

4-(3-Methyl-2-(p-tolyl)quinoline-4-carboxamido)benzoic acid

  • Molecular FormulaC25H20N2O3
  • Average mass396.438 Da
  • Monoisotopic mass396.147400 Da
  • ChemSpider ID2639906

More details:

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

4-({[3-Methyl-2-(4-methylphenyl)-4-chinolinyl]carbonyl}amino)benzoesäure [German] [ACD/IUPAC Name]
4-({[3-Methyl-2-(4-methylphenyl)-4-quinolinyl]carbonyl}amino)benzoic acid [ACD/IUPAC Name]
4-(3-Methyl-2-(p-tolyl)quinoline-4-carboxamido)benzoic acid
445027-94-1 [RN]
Acide 4-({[3-méthyl-2-(4-méthylphényl)-4-quinoléinyl]carbonyl}amino)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[3-methyl-2-(4-methylphenyl)-4-quinolinyl]carbonyl]amino]- [ACD/Index Name]
4-({[3-methyl-2-(4-methylphenyl)quinolin-4-yl]carbonyl}amino)benzoic acid
4-[(3-Methyl-2-p-tolyl-quinoline-4-carbonyl)-amino]-benzoic acid
4-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]benzoic acid
4-[3-METHYL-2-(4-METHYLPHENYL)QUINOLINE-4-AMIDO]BENZOIC ACID
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 565.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.4±3.0 kJ/mol
    Flash Point: 295.8±30.1 °C
    Index of Refraction: 1.697
    Molar Refractivity: 117.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.56
    ACD/LogD (pH 5.5): 3.74
    ACD/BCF (pH 5.5): 169.70
    ACD/KOC (pH 5.5): 480.30
    ACD/LogD (pH 7.4): 2.36
    ACD/BCF (pH 7.4): 6.97
    ACD/KOC (pH 7.4): 19.72
    Polar Surface Area: 79 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 61.1±3.0 dyne/cm
    Molar Volume: 306.0±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-015  (Modified Grain method)
    Subcooled liquid VP: 2.11E-012 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):  0.05428
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.059911 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.537E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -16.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0552
   Biowin2 (Non-Linear Model)     :   0.9746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2070  (months      )
   Biowin4 (Primary Survey Model) :   3.3519  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2178
   Biowin6 (MITI Non-Linear Model):   0.0284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3549
 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):  2.81E-010 Pa (2.11E-012 mm Hg)
  Log Koa (Koawin est  ): 22.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E+004 
       Octanol/air (Koa) model:  7.94E+009 
   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 =  23.8720 E-12 cm3/molecule-sec
      Half-Life =     0.448 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.377 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    :  3.722E+004
      Log Koc:  4.571 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.965E+015  hours   (1.652E+014 days)
    Half-Life from Model Lake : 4.326E+016  hours   (1.802E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              89.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  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       7.89e-007       10.8         1000       
   Water     3.69            1.44e+003    1000       
   Soil      58.9            2.88e+003    1000       
   Sediment  37.4            1.3e+004     0          
     Persistence Time: 4.47e+003 hr

    Click to predict properties on the Chemicalize site


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