ChemSpider 2D Image | 2-(2,4-Dimethylphenyl)-8-methyl-N-[2-(4-morpholinyl)ethyl]-4-quinolinecarboxamide | C25H29N3O2

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

  • Molecular FormulaC25H29N3O2
  • Average mass403.517 Da
  • Monoisotopic mass403.225983 Da
  • ChemSpider ID1660296

More details:






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

2-(2,4-Dimethylphenyl)-8-methyl-N-[2-(4-morpholinyl)ethyl]-4-chinolincarboxamid [German] [ACD/IUPAC Name]
2-(2,4-Diméthylphényl)-8-méthyl-N-[2-(4-morpholinyl)éthyl]-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(2,4-Dimethylphenyl)-8-methyl-N-[2-(4-morpholinyl)ethyl]-4-quinolinecarboxamide [ACD/IUPAC Name]
4-Quinolinecarboxamide, 2-(2,4-dimethylphenyl)-8-methyl-N-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
2-(2,4-dimethylphenyl)-8-methyl-N-(2-morpholin-4-ylethyl)quinoline-4-carboxamide
2-(2,4-dimethylphenyl)-8-methyl-N-[2-(morpholin-4-yl)ethyl]quinoline-4-carboxamide
2-(2,4-Dimethyl-phenyl)-8-methyl-quinoline-4-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
C25H29N3O2
MFCD05999410

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 603.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 319.0±31.5 °C
Index of Refraction: 1.604
Molar Refractivity: 121.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 102.88
ACD/KOC (pH 5.5): 501.40
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 910.28
ACD/KOC (pH 7.4): 4436.20
Polar Surface Area: 54 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 352.3±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.05  (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):  0.9739
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  213.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.239E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -16.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3770
   Biowin2 (Non-Linear Model)     :   0.0189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7652  (months      )
   Biowin4 (Primary Survey Model) :   2.9676  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0854
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2753
 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  ): 20.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  563 
       Octanol/air (Koa) model:  2.44E+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 = 185.9446 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.690 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    :  2.429E+005
      Log Koc:  5.385 

 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 = 2.434 (BCF = 271.5)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.07E+015  hours   (1.696E+014 days)
    Half-Life from Model Lake :  4.44E+016  hours   (1.85E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       5.42e-008       1.38         1000       
   Water     8.4             1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  2.99            1.3e+004     0          
     Persistence Time: 2.94e+003 hr




                    

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