ChemSpider 2D Image | 2-(2,4-Dimethylphenyl)-N-[3-(4-morpholinyl)propyl]-4-quinolinecarboxamide | C25H29N3O2

2-(2,4-Dimethylphenyl)-N-[3-(4-morpholinyl)propyl]-4-quinolinecarboxamide

  • Molecular FormulaC25H29N3O2
  • Average mass403.517 Da
  • Monoisotopic mass403.225983 Da
  • ChemSpider ID3554205

More details:

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

2-(2,4-Dimethylphenyl)-N-[3-(4-morpholinyl)propyl]-4-chinolincarboxamid [German] [ACD/IUPAC Name]
2-(2,4-Diméthylphényl)-N-[3-(4-morpholinyl)propyl]-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(2,4-Dimethylphenyl)-N-[3-(4-morpholinyl)propyl]-4-quinolinecarboxamide [ACD/IUPAC Name]
4-Quinolinecarboxamide, 2-(2,4-dimethylphenyl)-N-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
2-(2,4-DIMETHYLPHENYL)-N-(3-MORPHOLIN-4-YLPROPYL)QUINOLINE-4-CARBOXAMIDE
2-(2,4-dimethylphenyl)-N-[3-(morpholin-4-yl)propyl]quinoline-4-carboxamide
2-(2,4-Dimethyl-phenyl)-quinoline-4-carboxylic acid (3-morpholin-4-yl-propyl)-amide
438455-39-1 [RN]
MFCD01921372

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

EU-0016622 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 604.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.9±3.0 kJ/mol
    Flash Point: 319.2±31.5 °C
    Index of Refraction: 1.602
    Molar Refractivity: 120.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.67
    ACD/LogD (pH 5.5): 2.24
    ACD/BCF (pH 5.5): 11.99
    ACD/KOC (pH 5.5): 70.24
    ACD/LogD (pH 7.4): 3.69
    ACD/BCF (pH 7.4): 339.25
    ACD/KOC (pH 7.4): 1987.47
    Polar Surface Area: 54 Å2
    Polarizability: 47.9±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 352.6±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.61E-014  (Modified Grain method)
    Subcooled liquid VP: 4E-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):  1.088
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  207.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.690E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -16.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.857
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3223
   Biowin2 (Non-Linear Model)     :   0.0107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8400  (months      )
   Biowin4 (Primary Survey Model) :   3.0362  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0693
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9730
 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):  5.33E-009 Pa (4E-011 mm Hg)
  Log Koa (Koawin est  ): 20.857
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  563 
       Octanol/air (Koa) model:  1.77E+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 = 180.9021 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.710 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    :  2.709E+005
      Log Koc:  5.433 

 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 = 2.391 (BCF = 245.8)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.38E+015  hours   (1.408E+014 days)
    Half-Life from Model Lake : 3.687E+016  hours   (1.536E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       6.56e-008       1.42         1000       
   Water     8.48            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.61            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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