ChemSpider 2D Image | Methyl 2-({[7-chloro-8-methyl-2-(2-pyridinyl)-4-quinolinyl]carbonyl}amino)-4,5-dimethoxybenzoate | C26H22ClN3O5

Methyl 2-({[7-chloro-8-methyl-2-(2-pyridinyl)-4-quinolinyl]carbonyl}amino)-4,5-dimethoxybenzoate

  • Molecular FormulaC26H22ClN3O5
  • Average mass491.923 Da
  • Monoisotopic mass491.124786 Da
  • ChemSpider ID1055749

More details:

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

2-({[7-Chloro-8-méthyl-2-(2-pyridinyl)-4-quinoléinyl]carbonyl}amino)-4,5-diméthoxybenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[[7-chloro-8-methyl-2-(2-pyridinyl)-4-quinolinyl]carbonyl]amino]-4,5-dimethoxy-, methyl ester [ACD/Index Name]
Methyl 2-({[7-chloro-8-methyl-2-(2-pyridinyl)-4-quinolinyl]carbonyl}amino)-4,5-dimethoxybenzoate [ACD/IUPAC Name]
Methyl-2-({[7-chlor-8-methyl-2-(2-pyridinyl)-4-chinolinyl]carbonyl}amino)-4,5-dimethoxybenzoat [German] [ACD/IUPAC Name]
2-[(7-Chloro-8-methyl-2-pyridin-2-yl-quinoline-4-carbonyl)-amino]-4,5-dimethoxy-benzoic acid methyl ester
713118-60-6 [RN]
methyl 2-({[7-chloro-8-methyl-2-(pyridin-2-yl)quinolin-4-yl]carbonyl}amino)-4,5-dimethoxybenzoate
methyl 2-(7-chloro-8-methyl-2-(pyridin-2-yl)quinoline-4-carboxamido)-4,5-dimethoxybenzoate
MFCD05999589

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 626.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.8±3.0 kJ/mol
    Flash Point: 332.9±31.5 °C
    Index of Refraction: 1.650
    Molar Refractivity: 134.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.64
    ACD/LogD (pH 5.5): 5.05
    ACD/BCF (pH 5.5): 4083.39
    ACD/KOC (pH 5.5): 13376.38
    ACD/LogD (pH 7.4): 5.05
    ACD/BCF (pH 7.4): 4028.37
    ACD/KOC (pH 7.4): 13196.16
    Polar Surface Area: 100 Å2
    Polarizability: 53.2±0.5 10-24cm3
    Surface Tension: 55.3±3.0 dyne/cm
    Molar Volume: 368.3±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  685.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-016  (Modified Grain method)
    Subcooled liquid VP: 4.08E-013 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):  0.05407
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.051084 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.262E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -19.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8792
   Biowin2 (Non-Linear Model)     :   0.9854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5862  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4740  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1988
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4345
 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):  5.44E-011 Pa (4.08E-013 mm Hg)
  Log Koa (Koawin est  ): 24.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.51E+004 
       Octanol/air (Koa) model:  1.61E+012 
   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 =  47.2057 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.719 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    :  1.051E+005
      Log Koc:  5.022 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.495E-002  L/mol-sec
  Kb Half-Life at pH 8:     107.024  days   
  Kb Half-Life at pH 7:       2.930  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.063 (BCF = 1156)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.493E+018  hours   (1.872E+017 days)
    Half-Life from Model Lake : 4.902E+019  hours   (2.042E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       2.1e-009        5.44         1000       
   Water     3.08            4.32e+003    1000       
   Soil      85.2            8.64e+003    1000       
   Sediment  11.7            3.89e+004    0          
     Persistence Time: 9.21e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement