ChemSpider 2D Image | Diethyl 4-[(5-chloro-2-methoxyphenyl)amino]-3,6-quinolinedicarboxylate | C22H21ClN2O5

Diethyl 4-[(5-chloro-2-methoxyphenyl)amino]-3,6-quinolinedicarboxylate

  • Molecular FormulaC22H21ClN2O5
  • Average mass428.866 Da
  • Monoisotopic mass428.113892 Da
  • ChemSpider ID1005835

More details:

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

3,6-Quinolinedicarboxylic acid, 4-[(5-chloro-2-methoxyphenyl)amino]-, diethyl ester [ACD/Index Name]
4-[(5-Chloro-2-méthoxyphényl)amino]-3,6-quinoléinedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 4-[(5-chloro-2-methoxyphenyl)amino]-3,6-quinolinedicarboxylate [ACD/IUPAC Name]
Diethyl 4-[(5-chloro-2-methoxyphenyl)amino]quinoline-3,6-dicarboxylate
Diethyl-4-[(5-chlor-2-methoxyphenyl)amino]-3,6-chinolindicarboxylat [German] [ACD/IUPAC Name]
442564-44-5 [RN]
diethyl 4-((5-chloro-2-methoxyphenyl)imino)-1,4-dihydroquinoline-3,6-dicarboxylate
diethyl 4-(5-chloro-2-methoxyanilino)quinoline-3,6-dicarboxylate
ethyl 4-[(5-chloro-2-methoxyphenyl)amino]-6-(ethoxycarbonyl)quinoline-3-carboxylate

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

EU-0079182 [DBID]
ZINC00952864 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 526.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 271.9±30.1 °C
    Index of Refraction: 1.626
    Molar Refractivity: 115.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 7.03
    ACD/LogD (pH 5.5): 5.68
    ACD/BCF (pH 5.5): 11951.78
    ACD/KOC (pH 5.5): 27941.91
    ACD/LogD (pH 7.4): 5.73
    ACD/BCF (pH 7.4): 13362.62
    ACD/KOC (pH 7.4): 31240.30
    Polar Surface Area: 87 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 327.6±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) =  6.17
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  516.22  (Adapted Stein & Brown method)
        Melting Pt (deg C):  218.94  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.05E-011  (Modified Grain method)
        Subcooled liquid VP: 1.06E-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):  0.01083
           log Kow used: 6.17 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.0133 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.30E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.716E-009 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.17  (KowWin est)
      Log Kaw used:  -13.755  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.925
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6075
       Biowin2 (Non-Linear Model)     :   0.9678
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1322  (months      )
       Biowin4 (Primary Survey Model) :   3.4903  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3250
       Biowin6 (MITI Non-Linear Model):   0.0346
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1770
     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):  1.41E-006 Pa (1.06E-008 mm Hg)
      Log Koa (Koawin est  ): 19.925
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.12 
           Octanol/air (Koa) model:  2.07E+007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.987 
           Mackay model           :  0.994 
           Octanol/air (Koa) model:  1 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 102.7360 E-12 cm3/molecule-sec
          Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.249 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.919E+004
          Log Koc:  4.283 
     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 = 4.053 (BCF = 1.129e+004)
           log Kow used: 6.17 (estimated)
     Volatilization from Water:
        Henry LC:  4.3E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  2.82E+012  hours   (1.175E+011 days)
        Half-Life from Model Lake : 3.076E+013  hours   (1.282E+012 days)
     Removal In Wastewater Treatment:
        Total removal:              92.76  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    91.99  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       1.3e-007        2.5          1000       
       Water     2.04            1.44e+003    1000       
       Soil      48              2.88e+003    1000       
       Sediment  50              1.3e+004     0          
         Persistence Time: 5.48e+003 hr

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