ChemSpider 2D Image | N-[2-(4-Morpholinyl)ethyl]-2-(3-propoxyphenyl)-4-quinolinecarboxamide | C25H29N3O3

N-[2-(4-Morpholinyl)ethyl]-2-(3-propoxyphenyl)-4-quinolinecarboxamide

  • Molecular FormulaC25H29N3O3
  • Average mass419.516 Da
  • Monoisotopic mass419.220886 Da
  • ChemSpider ID2640468

More details:

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

4-Quinolinecarboxamide, N-[2-(4-morpholinyl)ethyl]-2-(3-propoxyphenyl)- [ACD/Index Name]
N-[2-(4-Morpholinyl)ethyl]-2-(3-propoxyphenyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
N-[2-(4-Morpholinyl)éthyl]-2-(3-propoxyphényl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-[2-(4-Morpholinyl)ethyl]-2-(3-propoxyphenyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
2-(3-Propoxy-phenyl)-quinoline-4-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
444906-38-1 [RN]
MFCD02176707
N-(2-morpholin-4-ylethyl)[2-(3-propoxyphenyl)(4-quinolyl)]carboxamide
N-(2-MORPHOLIN-4-YLETHYL)-2-(3-PROPOXYPHENYL)QUINOLINE-4-CARBOXAMIDE
N-[2-(morpholin-4-yl)ethyl]-2-(3-propoxyphenyl)quinoline-4-carboxamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 627.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.9±3.0 kJ/mol
    Flash Point: 333.5±31.5 °C
    Index of Refraction: 1.596
    Molar Refractivity: 122.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): 2.33
    ACD/BCF (pH 5.5): 20.15
    ACD/KOC (pH 5.5): 157.58
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 172.74
    ACD/KOC (pH 7.4): 1350.78
    Polar Surface Area: 64 Å2
    Polarizability: 48.6±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 360.5±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-014  (Modified Grain method)
    Subcooled liquid VP: 1.93E-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):  2.417
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  331.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.021E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -18.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3373
   Biowin2 (Non-Linear Model)     :   0.0251
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8963  (months      )
   Biowin4 (Primary Survey Model) :   3.2273  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0535
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2004
 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):  2.57E-009 Pa (1.93E-011 mm Hg)
  Log Koa (Koawin est  ): 21.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E+003 
       Octanol/air (Koa) model:  8.28E+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 = 217.5254 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 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    :  1.328E+005
      Log Koc:  5.123 

 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 = 1.988 (BCF = 97.31)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.354E+016  hours   (2.231E+015 days)
    Half-Life from Model Lake :  5.84E+017  hours   (2.433E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       9.36e-009       1.18         1000       
   Water     9.22            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.774           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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