ChemSpider 2D Image | Methyl 3-({[6-chloro-2-(2-pyridinyl)-4-quinolinyl]carbonyl}amino)-4-methylbenzoate | C24H18ClN3O3

Methyl 3-({[6-chloro-2-(2-pyridinyl)-4-quinolinyl]carbonyl}amino)-4-methylbenzoate

  • Molecular FormulaC24H18ClN3O3
  • Average mass431.871 Da
  • Monoisotopic mass431.103668 Da
  • ChemSpider ID1059481

More details:

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

3-({[6-Chloro-2-(2-pyridinyl)-4-quinoléinyl]carbonyl}amino)-4-méthylbenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[[6-chloro-2-(2-pyridinyl)-4-quinolinyl]carbonyl]amino]-4-methyl-, methyl ester [ACD/Index Name]
Methyl 3-({[6-chloro-2-(2-pyridinyl)-4-quinolinyl]carbonyl}amino)-4-methylbenzoate [ACD/IUPAC Name]
Methyl-3-({[6-chlor-2-(2-pyridinyl)-4-chinolinyl]carbonyl}amino)-4-methylbenzoat [German] [ACD/IUPAC Name]
3-[(6-Chloro-2-pyridin-2-yl-quinoline-4-carbonyl)-amino]-4-methyl-benzoic acid methyl ester
713120-74-2 [RN]
methyl 3-({[6-chloro-2-(pyridin-2-yl)quinolin-4-yl]carbonyl}amino)-4-methylbenzoate
methyl 3-(6-chloro-2-(pyridin-2-yl)quinoline-4-carboxamido)-4-methylbenzoate
METHYL 3-[6-CHLORO-2-(PYRIDIN-2-YL)QUINOLINE-4-AMIDO]-4-METHYLBENZOATE
MFCD05999839

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 567.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 296.9±30.1 °C
    Index of Refraction: 1.679
    Molar Refractivity: 120.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.62
    ACD/LogD (pH 5.5): 4.81
    ACD/BCF (pH 5.5): 2655.21
    ACD/KOC (pH 5.5): 9830.12
    ACD/LogD (pH 7.4): 4.81
    ACD/BCF (pH 7.4): 2653.46
    ACD/KOC (pH 7.4): 9823.63
    Polar Surface Area: 81 Å2
    Polarizability: 47.9±0.5 10-24cm3
    Surface Tension: 59.8±3.0 dyne/cm
    Molar Volume: 320.3±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-014  (Modified Grain method)
    Subcooled liquid VP: 7.35E-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):  0.4254
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20255 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.27E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.616E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -17.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6439
   Biowin2 (Non-Linear Model)     :   0.6388
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8351  (months      )
   Biowin4 (Primary Survey Model) :   3.4064  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0026
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8222
 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):  9.8E-010 Pa (7.35E-012 mm Hg)
  Log Koa (Koawin est  ): 21.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.06E+003 
       Octanol/air (Koa) model:  1.38E+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 =   7.9932 E-12 cm3/molecule-sec
      Half-Life =     1.338 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.058 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    :  1.951E+005
      Log Koc:  5.290 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.886E-002  L/mol-sec
  Kb Half-Life at pH 8:     136.296  days   
  Kb Half-Life at pH 7:       3.732  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.599 (BCF = 396.8)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  8.27E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.471E+016  hours   (6.13E+014 days)
    Half-Life from Model Lake : 1.605E+017  hours   (6.688E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       8.97e-008       32.1         1000       
   Water     8.09            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.77            1.3e+004     0          
     Persistence Time: 3e+003 hr

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