ChemSpider 2D Image | Ethyl 4-{[4-(diethylamino)phenyl]amino}-6-methyl-3-quinolinecarboxylate | C23H27N3O2

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

  • Molecular FormulaC23H27N3O2
  • Average mass377.479 Da
  • Monoisotopic mass377.210327 Da
  • ChemSpider ID1277069

More details:






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

3-Quinolinecarboxylic acid, 4-[[4-(diethylamino)phenyl]amino]-6-methyl-, ethyl ester [ACD/Index Name]
4-{[4-(Diéthylamino)phényl]amino}-6-méthyl-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-{[4-(diethylamino)phenyl]amino}-6-methyl-3-quinolinecarboxylate [ACD/IUPAC Name]
ethyl 4-{[4-(diethylamino)phenyl]amino}-6-methylquinoline-3-carboxylate
Ethyl-4-{[4-(diethylamino)phenyl]amino}-6-methyl-3-chinolincarboxylat [German] [ACD/IUPAC Name]
371924-24-2 [RN]
C23H27N3O2
ethyl 4-((4-(diethylamino)phenyl)imino)-6-methyl-1,4-dihydroquinoline-3-carboxylate
ethyl 4-[4-(diethylamino)anilino]-6-methylquinoline-3-carboxylate

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

EU-0046282 [DBID]
NCGC00100080-01 [DBID]
ZINC01777788 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 513.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 264.1±30.1 °C
Index of Refraction: 1.636
Molar Refractivity: 116.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.26
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 368.10
ACD/KOC (pH 5.5): 805.14
ACD/LogD (pH 7.4): 5.73
ACD/BCF (pH 7.4): 12296.51
ACD/KOC (pH 7.4): 26895.96
Polar Surface Area: 54 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 324.5±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) =  6.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-010  (Modified Grain method)
    Subcooled liquid VP: 2.92E-008 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):  0.006219
       log Kow used: 6.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4463 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.388E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.83  (KowWin est)
  Log Kaw used:  -11.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3577
   Biowin2 (Non-Linear Model)     :   0.1388
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0406  (months      )
   Biowin4 (Primary Survey Model) :   3.0672  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0530
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6407
 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):  3.89E-006 Pa (2.92E-008 mm Hg)
  Log Koa (Koawin est  ): 18.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.771 
       Octanol/air (Koa) model:  1.14E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 281.7473 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.333 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.181E+005
      Log Koc:  5.503 

 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 = 4.557 (BCF = 3.61e+004)
       log Kow used: 6.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.204E+010  hours   (1.335E+009 days)
    Half-Life from Model Lake : 3.496E+011  hours   (1.457E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.75  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.98  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       3.48e-006       0.911        1000       
   Water     1.36            1.44e+003    1000       
   Soil      43.5            2.88e+003    1000       
   Sediment  55.1            1.3e+004     0          
     Persistence Time: 6.05e+003 hr




                    

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