ChemSpider 2D Image | Diethyl 4-{[4-(dimethylamino)phenyl]amino}-3,6-quinolinedicarboxylate | C23H25N3O4

Diethyl 4-{[4-(dimethylamino)phenyl]amino}-3,6-quinolinedicarboxylate

  • Molecular FormulaC23H25N3O4
  • Average mass407.462 Da
  • Monoisotopic mass407.184509 Da
  • ChemSpider ID1005836

More details:

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

3,6-Quinolinedicarboxylic acid, 4-[[4-(dimethylamino)phenyl]amino]-, diethyl ester [ACD/Index Name]
4-{[4-(Diméthylamino)phényl]amino}-3,6-quinoléinedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 4-{[4-(dimethylamino)phenyl]amino}-3,6-quinolinedicarboxylate [ACD/IUPAC Name]
diethyl 4-{[4-(dimethylamino)phenyl]amino}quinoline-3,6-dicarboxylate
Diethyl-4-{[4-(dimethylamino)phenyl]amino}-3,6-chinolindicarboxylat [German] [ACD/IUPAC Name]
433315-08-3 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
diethyl 4-((4-(dimethylamino)phenyl)imino)-1,4-dihydroquinoline-3,6-dicarboxylate
diethyl 4-[4-(dimethylamino)anilino]quinoline-3,6-dicarboxylate
ethyl 4-{[4-(dimethylamino)phenyl]amino}-6-(ethoxycarbonyl)quinoline-3-carboxylate

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

ZINC00952865 [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: 541.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.0±3.0 kJ/mol
    Flash Point: 281.4±30.1 °C
    Index of Refraction: 1.640
    Molar Refractivity: 118.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.29
    ACD/LogD (pH 5.5): 5.02
    ACD/BCF (pH 5.5): 3411.85
    ACD/KOC (pH 5.5): 10226.06
    ACD/LogD (pH 7.4): 5.23
    ACD/BCF (pH 7.4): 5541.00
    ACD/KOC (pH 7.4): 16607.58
    Polar Surface Area: 81 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 53.1±3.0 dyne/cm
    Molar Volume: 329.6±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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-010  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  0.04327
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.981 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.206E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -14.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4629
   Biowin2 (Non-Linear Model)     :   0.7776
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1894  (months      )
   Biowin4 (Primary Survey Model) :   3.3214  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1111
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2026
 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):  2.25E-006 Pa (1.69E-008 mm Hg)
  Log Koa (Koawin est  ): 19.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33 
       Octanol/air (Koa) model:  1.6E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.2575 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.546E+004
      Log Koc:  4.658 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.551E-002  L/mol-sec
  Kb Half-Life at pH 8:     106.231  days   
  Kb Half-Life at pH 7:       2.908  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.631 (BCF = 4276)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.576E+012  hours   (3.157E+011 days)
    Half-Life from Model Lake : 8.265E+013  hours   (3.444E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              89.62  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  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-008       1.19         1000       
   Water     3.58            1.44e+003    1000       
   Soil      58.1            2.88e+003    1000       
   Sediment  38.3            1.3e+004     0          
     Persistence Time: 4.53e+003 hr

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