ChemSpider 2D Image | 2-(2-Chlorophenyl)-8-methyl-N-[2-(4-morpholinyl)ethyl]-4-quinolinecarboxamide | C23H24ClN3O2

2-(2-Chlorophenyl)-8-methyl-N-[2-(4-morpholinyl)ethyl]-4-quinolinecarboxamide

  • Molecular FormulaC23H24ClN3O2
  • Average mass409.909 Da
  • Monoisotopic mass409.155701 Da
  • ChemSpider ID1059582

More details:

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

2-(2-Chlorophényl)-8-méthyl-N-[2-(4-morpholinyl)éthyl]-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(2-Chlorophenyl)-8-methyl-N-[2-(4-morpholinyl)ethyl]-4-quinolinecarboxamide [ACD/IUPAC Name]
2-(2-Chlorphenyl)-8-methyl-N-[2-(4-morpholinyl)ethyl]-4-chinolincarboxamid [German] [ACD/IUPAC Name]
4-Quinolinecarboxamide, 2-(2-chlorophenyl)-8-methyl-N-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
2-(2-chlorophenyl)-8-methyl-N-(2-morpholin-4-ylethyl)quinoline-4-carboxamide
2-(2-chlorophenyl)-8-methyl-N-[2-(morpholin-4-yl)ethyl]quinoline-4-carboxamide
2-(2-Chloro-phenyl)-8-methyl-quinoline-4-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
713121-32-5 [RN]
MFCD05999908

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 610.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.7±3.0 kJ/mol
    Flash Point: 323.2±31.5 °C
    Index of Refraction: 1.619
    Molar Refractivity: 116.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.93
    ACD/LogD (pH 5.5): 2.58
    ACD/BCF (pH 5.5): 31.47
    ACD/KOC (pH 5.5): 218.11
    ACD/LogD (pH 7.4): 3.50
    ACD/BCF (pH 7.4): 264.70
    ACD/KOC (pH 7.4): 1834.43
    Polar Surface Area: 54 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 50.1±3.0 dyne/cm
    Molar Volume: 331.7±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-013  (Modified Grain method)
    Subcooled liquid VP: 5.25E-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):  2.154
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  494.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.355E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -17.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0822
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6942  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9301  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1730
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0295
 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):  7E-009 Pa (5.25E-011 mm Hg)
  Log Koa (Koawin est  ): 20.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  429 
       Octanol/air (Koa) model:  1.42E+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 = 174.3846 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.736 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    :  1.5E+005
      Log Koc:  5.176 

 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 = 2.087 (BCF = 122.2)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.735E+015  hours   (2.806E+014 days)
    Half-Life from Model Lake : 7.347E+016  hours   (3.061E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       9.45e-009       1.47         1000       
   Water     4.56            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.694           3.89e+004    0          
     Persistence Time: 7.74e+003 hr

    Click to predict properties on the Chemicalize site


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