ChemSpider 2D Image | 2-(2,4-Dimethoxyphenyl)-N-[2-(4-morpholinyl)ethyl]-4-quinolinecarboxamide | C24H27N3O4

2-(2,4-Dimethoxyphenyl)-N-[2-(4-morpholinyl)ethyl]-4-quinolinecarboxamide

  • Molecular FormulaC24H27N3O4
  • Average mass421.489 Da
  • Monoisotopic mass421.200165 Da
  • ChemSpider ID1027242

More details:

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

2-(2,4-Dimethoxyphenyl)-N-[2-(4-morpholinyl)ethyl]-4-chinolincarboxamid [German] [ACD/IUPAC Name]
2-(2,4-Diméthoxyphényl)-N-[2-(4-morpholinyl)éthyl]-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(2,4-Dimethoxyphenyl)-N-[2-(4-morpholinyl)ethyl]-4-quinolinecarboxamide [ACD/IUPAC Name]
4-Quinolinecarboxamide, 2-(2,4-dimethoxyphenyl)-N-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
[2-(2,4-dimethoxyphenyl)(4-quinolyl)]-N-(2-morpholin-4-ylethyl)carboxamide
2-(2,4-dimethoxyphenyl)-N-(2-morpholin-4-ylethyl)quinoline-4-carboxamide
2-(2,4-dimethoxyphenyl)-N-[2-(morpholin-4-yl)ethyl]quinoline-4-carboxamide
303135-00-4 [RN]
MFCD01341365

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

AK-968/11987345 [DBID]
BIM-0028385.P001 [DBID]
CBMicro_028197 [DBID]
MLS000107997 [DBID]
SMR000103960 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 618.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.7±3.0 kJ/mol
    Flash Point: 327.9±31.5 °C
    Index of Refraction: 1.599
    Molar Refractivity: 120.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.35
    ACD/LogD (pH 5.5): 1.25
    ACD/BCF (pH 5.5): 3.09
    ACD/KOC (pH 5.5): 41.26
    ACD/LogD (pH 7.4): 2.18
    ACD/BCF (pH 7.4): 26.30
    ACD/KOC (pH 7.4): 351.23
    Polar Surface Area: 73 Å2
    Polarizability: 47.6±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 351.5±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-014  (Modified Grain method)
    Subcooled liquid VP: 1.88E-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):  13.82
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1857.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.53E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.533E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -19.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4682
   Biowin2 (Non-Linear Model)     :   0.1914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8338  (months      )
   Biowin4 (Primary Survey Model) :   3.3015  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1362
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0585
 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):  2.51E-009 Pa (1.88E-011 mm Hg)
  Log Koa (Koawin est  ): 22.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E+003 
       Octanol/air (Koa) model:  3.1E+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 = 340.8089 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.597 Min
   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    :  2.837E+004
      Log Koc:  4.453 

 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 = 1.294 (BCF = 19.69)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  7.53E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.596E+018  hours   (6.651E+016 days)
    Half-Life from Model Lake : 1.741E+019  hours   (7.256E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       3.76e-010       0.753        1000       
   Water     13.7            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  0.139           1.3e+004     0          
     Persistence Time: 2.44e+003 hr

    Click to predict properties on the Chemicalize site


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