ChemSpider 2D Image | 8-Chloro-N-(3-methoxyphenyl)-2-(3-pyridinyl)-4-quinolinecarboxamide | C22H16ClN3O2

8-Chloro-N-(3-methoxyphenyl)-2-(3-pyridinyl)-4-quinolinecarboxamide

  • Molecular FormulaC22H16ClN3O2
  • Average mass389.834 Da
  • Monoisotopic mass389.093109 Da
  • ChemSpider ID1660110

More details:

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

4-Quinolinecarboxamide, 8-chloro-N-(3-methoxyphenyl)-2-(3-pyridinyl)- [ACD/Index Name]
8-Chlor-N-(3-methoxyphenyl)-2-(3-pyridinyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
8-Chloro-N-(3-méthoxyphényl)-2-(3-pyridinyl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
8-Chloro-N-(3-methoxyphenyl)-2-(3-pyridinyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
8-Chloro-2-pyridin-3-yl-quinoline-4-carboxylic acid (3-methoxy-phenyl)-amide
8-chloro-N-(3-methoxyphenyl)-2-(3-pyridyl)cinchoninamide
8-chloro-N-(3-methoxyphenyl)-2-(pyridin-3-yl)quinoline-4-carboxamide
8-chloro-N-(3-methoxyphenyl)-2-pyridin-3-ylquinoline-4-carboxamide
MFCD05999258

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

MLS000582173 [DBID]
SMR000200708 [DBID]
ZINC02867473 [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: 539.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.7±3.0 kJ/mol
    Flash Point: 279.9±30.1 °C
    Index of Refraction: 1.691
    Molar Refractivity: 111.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 3.85
    ACD/BCF (pH 5.5): 494.19
    ACD/KOC (pH 5.5): 2949.41
    ACD/LogD (pH 7.4): 3.85
    ACD/BCF (pH 7.4): 494.32
    ACD/KOC (pH 7.4): 2950.23
    Polar Surface Area: 64 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 59.3±3.0 dyne/cm
    Molar Volume: 290.1±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-013  (Modified Grain method)
    Subcooled liquid VP: 7.01E-011 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):  1.01
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19266 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.88E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.700E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -16.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5670
   Biowin2 (Non-Linear Model)     :   0.2242
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8046  (months      )
   Biowin4 (Primary Survey Model) :   3.3838  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0541
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5397
 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):  9.35E-009 Pa (7.01E-011 mm Hg)
  Log Koa (Koawin est  ): 20.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  321 
       Octanol/air (Koa) model:  1.23E+008 
   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 = 142.0395 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.904 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    :  1.83E+005
      Log Koc:  5.262 

 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 = 2.496 (BCF = 313.2)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  6.88E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.68E+015  hours   (7.001E+013 days)
    Half-Life from Model Lake : 1.833E+016  hours   (7.637E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       7.12e-008       1.81         1000       
   Water     8.29            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.58            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement