ChemSpider 2D Image | Ethyl 6-methyl-4-{[4-(4-morpholinyl)phenyl]amino}-3-quinolinecarboxylate | C23H25N3O3

Ethyl 6-methyl-4-{[4-(4-morpholinyl)phenyl]amino}-3-quinolinecarboxylate

  • Molecular FormulaC23H25N3O3
  • Average mass391.463 Da
  • Monoisotopic mass391.189606 Da
  • ChemSpider ID1006197

More details:

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

3-Quinolinecarboxylic acid, 6-methyl-4-[[4-(4-morpholinyl)phenyl]amino]-, ethyl ester [ACD/Index Name]
6-Méthyl-4-{[4-(4-morpholinyl)phényl]amino}-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-methyl-4-{[4-(4-morpholinyl)phenyl]amino}-3-quinolinecarboxylate [ACD/IUPAC Name]
Ethyl 6-methyl-4-{[4-(morpholin-4-yl)phenyl]amino}quinoline-3-carboxylate
Ethyl-6-methyl-4-{[4-(4-morpholinyl)phenyl]amino}-3-chinolincarboxylat [German] [ACD/IUPAC Name]
371925-52-9 [RN]
6-methyl-4-(4-morpholinoanilino)quinoline-3-carboxylic acid ethyl ester
ethyl 6-methyl-4-((4-morpholinophenyl)imino)-1,4-dihydroquinoline-3-carboxylate
ethyl 6-methyl-4-(4-morpholin-4-ylanilino)quinoline-3-carboxylate
ethyl 6-methyl-4-[(4-morpholin-4-ylphenyl)amino]quinoline-3-carboxylate

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

ChemDiv3_003764 [DBID]
MLS000575705 [DBID]
SMR000196739 [DBID]
ZINC00953629 [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: 557.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 290.9±30.1 °C
    Index of Refraction: 1.643
    Molar Refractivity: 114.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.20
    ACD/LogD (pH 5.5): 4.39
    ACD/BCF (pH 5.5): 1023.82
    ACD/KOC (pH 5.5): 3837.33
    ACD/LogD (pH 7.4): 4.78
    ACD/BCF (pH 7.4): 2505.39
    ACD/KOC (pH 7.4): 9390.30
    Polar Surface Area: 64 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 55.3±3.0 dyne/cm
    Molar Volume: 316.8±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) =  5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-011  (Modified Grain method)
    Subcooled liquid VP: 6.55E-009 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):  0.07531
       log Kow used: 5.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.807 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.310E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (KowWin est)
  Log Kaw used:  -14.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0037
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0010  (months      )
   Biowin4 (Primary Survey Model) :   3.0372  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1139
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2708
 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):  8.73E-007 Pa (6.55E-009 mm Hg)
  Log Koa (Koawin est  ): 19.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44 
       Octanol/air (Koa) model:  1.26E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 338.8593 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.727 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.546E+004
      Log Koc:  4.550 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.503 (BCF = 3187)
       log Kow used: 5.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.394E+012  hours   (3.498E+011 days)
    Half-Life from Model Lake : 9.157E+013  hours   (3.816E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              87.76  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.01  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       8.97e-008       0.757        1000       
   Water     4.22            1.44e+003    1000       
   Soil      62.3            2.88e+003    1000       
   Sediment  33.4            1.3e+004     0          
     Persistence Time: 4.22e+003 hr

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