ChemSpider 2D Image | 7-Chloro-2-(4-ethylphenyl)-8-methyl-N-[2-(4-morpholinyl)ethyl]-4-quinolinecarboxamide | C25H28ClN3O2

7-Chloro-2-(4-ethylphenyl)-8-methyl-N-[2-(4-morpholinyl)ethyl]-4-quinolinecarboxamide

  • Molecular FormulaC25H28ClN3O2
  • Average mass437.962 Da
  • Monoisotopic mass437.187012 Da
  • ChemSpider ID12790131

More details:

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

4-Quinolinecarboxamide, 7-chloro-2-(4-ethylphenyl)-8-methyl-N-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
7-Chlor-2-(4-ethylphenyl)-8-methyl-N-[2-(4-morpholinyl)ethyl]-4-chinolincarboxamid [German] [ACD/IUPAC Name]
7-Chloro-2-(4-éthylphényl)-8-méthyl-N-[2-(4-morpholinyl)éthyl]-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
7-Chloro-2-(4-ethylphenyl)-8-methyl-N-[2-(4-morpholinyl)ethyl]-4-quinolinecarboxamide [ACD/IUPAC Name]
[7-chloro-2-(4-ethylphenyl)-8-methyl(4-quinolyl)]-N-(2-morpholin-4-ylethyl)carboxamide
7-chloro-2-(4-ethylphenyl)-8-methyl-N-[2-(morpholin-4-yl)ethyl]quinoline-4-carboxamide
7-Chloro-2-(4-ethyl-phenyl)-8-methyl-quinoline-4-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
MFCD04057402

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

Density: 1.2±0.1 g/cm3
Boiling Point: 637.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 339.3±31.5 °C
Index of Refraction: 1.607
Molar Refractivity: 125.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 185.17
ACD/KOC (pH 5.5): 790.09
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1468.32
ACD/KOC (pH 7.4): 6265.00
Polar Surface Area: 54 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 364.5±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-014  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  0.1866
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.474E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -16.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1235
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5573  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8211  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3199
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1354
 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):  1.72E-009 Pa (1.29E-011 mm Hg)
  Log Koa (Koawin est  ): 21.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E+003 
       Octanol/air (Koa) model:  1.06E+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 = 173.5717 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.739 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    :  4.693E+005
      Log Koc:  5.671 

 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 = 2.887 (BCF = 770.6)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.749E+015  hours   (1.979E+014 days)
    Half-Life from Model Lake : 5.181E+016  hours   (2.159E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       5.27e-008       1.48         1000       
   Water     3.4             4.32e+003    1000       
   Soil      89              8.64e+003    1000       
   Sediment  7.57            3.89e+004    0          
     Persistence Time: 8.8e+003 hr

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