ChemSpider 2D Image | Diethyl 4-[(3-chloro-2-methylphenyl)amino]-3,6-quinolinedicarboxylate | C22H21ClN2O4

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

  • Molecular FormulaC22H21ClN2O4
  • Average mass412.866 Da
  • Monoisotopic mass412.118988 Da
  • ChemSpider ID1005834

More details:

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

3,6-Quinolinedicarboxylic acid, 4-[(3-chloro-2-methylphenyl)amino]-, diethyl ester [ACD/Index Name]
4-[(3-Chloro-2-méthylphényl)amino]-3,6-quinoléinedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 4-[(3-chloro-2-methylphenyl)amino]-3,6-quinolinedicarboxylate [ACD/IUPAC Name]
Diethyl 4-[(3-chloro-2-methylphenyl)amino]quinoline-3,6-dicarboxylate
Diethyl-4-[(3-chlor-2-methylphenyl)amino]-3,6-chinolindicarboxylat [German] [ACD/IUPAC Name]
385417-44-7 [RN]
diethyl 4-((3-chloro-2-methylphenyl)imino)-1,4-dihydroquinoline-3,6-dicarboxylate
diethyl 4-(3-chloro-2-methylanilino)quinoline-3,6-dicarboxylate
ethyl 4-[(3-chloro-2-methylphenyl)amino]-6-(ethoxycarbonyl)quinoline-3-carboxylate

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

EU-0045817 [DBID]
ZINC00952863 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 515.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.8±3.0 kJ/mol
    Flash Point: 265.8±30.1 °C
    Index of Refraction: 1.632
    Molar Refractivity: 114.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 7.51
    ACD/LogD (pH 5.5): 6.01
    ACD/BCF (pH 5.5): 21081.51
    ACD/KOC (pH 5.5): 41904.21
    ACD/LogD (pH 7.4): 6.06
    ACD/BCF (pH 7.4): 23649.02
    ACD/KOC (pH 7.4): 47007.72
    Polar Surface Area: 78 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 319.8±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) =  6.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-010  (Modified Grain method)
    Subcooled liquid VP: 2.15E-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):  0.005451
       log Kow used: 6.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6184 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.402E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.64  (KowWin est)
  Log Kaw used:  -12.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5378
   Biowin2 (Non-Linear Model)     :   0.8765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1508  (months      )
   Biowin4 (Primary Survey Model) :   3.3677  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2184
   Biowin6 (MITI Non-Linear Model):   0.0198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6472
 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):  2.87E-006 Pa (2.15E-008 mm Hg)
  Log Koa (Koawin est  ): 19.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05 
       Octanol/air (Koa) model:  3.27E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.2444 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.922 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.458E+004
      Log Koc:  4.649 

 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 = 4.412 (BCF = 2.582e+004)
       log Kow used: 6.64 (estimated)

 Volatilization from Water:
    Henry LC:  8.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.482E+011  hours   (6.173E+009 days)
    Half-Life from Model Lake : 1.616E+012  hours   (6.734E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.60  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.82  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       1.06e-006       1.84         1000       
   Water     1.48            1.44e+003    1000       
   Soil      44.3            2.88e+003    1000       
   Sediment  54.3            1.3e+004     0          
     Persistence Time: 5.94e+003 hr

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