ChemSpider 2D Image | Dimethyl 2-({[2-(2-ethoxyphenyl)-4-quinolinyl]carbonyl}amino)terephthalate | C28H24N2O6

Dimethyl 2-({[2-(2-ethoxyphenyl)-4-quinolinyl]carbonyl}amino)terephthalate

  • Molecular FormulaC28H24N2O6
  • Average mass484.500 Da
  • Monoisotopic mass484.163422 Da
  • ChemSpider ID1031181

More details:

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

1,4-Benzenedicarboxylic acid, 2-[[[2-(2-ethoxyphenyl)-4-quinolinyl]carbonyl]amino]-, dimethyl ester [ACD/Index Name]
2-({[2-(2-Éthoxyphényl)-4-quinoléinyl]carbonyl}amino)téréphtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 2-({[2-(2-ethoxyphenyl)-4-quinolinyl]carbonyl}amino)terephthalate [ACD/IUPAC Name]
Dimethyl 2-({[2-(2-ethoxyphenyl)quinolin-4-yl]carbonyl}amino)terephthalate
Dimethyl-2-({[2-(2-ethoxyphenyl)-4-chinolinyl]carbonyl}amino)terephthalat [German] [ACD/IUPAC Name]
2-{[2-(2-Ethoxy-phenyl)-quinoline-4-carbonyl]-amino}-terephthalic acid dimethyl ester
496017-01-7 [RN]
AKVYMPJPABPSOX-UHFFFAOYSA-N
dimethyl 2-({[2-(2-ethoxyphenyl)quinolin-4-yl]carbonyl}amino)benzene-1,4-dicarboxylate
dimethyl 2-(2-(2-ethoxyphenyl)quinoline-4-carboxamido)terephthalate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40732733 [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: 597.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.0±3.0 kJ/mol
    Flash Point: 315.3±30.1 °C
    Index of Refraction: 1.642
    Molar Refractivity: 136.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.45
    ACD/LogD (pH 5.5): 5.29
    ACD/BCF (pH 5.5): 6131.53
    ACD/KOC (pH 5.5): 17859.24
    ACD/LogD (pH 7.4): 5.29
    ACD/BCF (pH 7.4): 6169.39
    ACD/KOC (pH 7.4): 17969.53
    Polar Surface Area: 104 Å2
    Polarizability: 54.0±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 377.2±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) =  5.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-015  (Modified Grain method)
    Subcooled liquid VP: 1.04E-012 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):  0.01356
       log Kow used: 5.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35373 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.219E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.65  (KowWin est)
  Log Kaw used:  -17.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2073
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2966  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8892  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4293
   Biowin6 (MITI Non-Linear Model):   0.0808
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5680
 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):  1.39E-010 Pa (1.04E-012 mm Hg)
  Log Koa (Koawin est  ): 23.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E+004 
       Octanol/air (Koa) model:  6.85E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.8638 E-12 cm3/molecule-sec
      Half-Life =     0.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.159 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.67E+004
      Log Koc:  4.669 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.035E-001  L/mol-sec
  Kb Half-Life at pH 8:      26.433  days   
  Kb Half-Life at pH 7:     264.327  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.647 (BCF = 4441)
       log Kow used: 5.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.296E+016  hours   (1.373E+015 days)
    Half-Life from Model Lake : 3.596E+017  hours   (1.498E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              89.90  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.15  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       3.35e-007       8.32         1000       
   Water     4.68            900          1000       
   Soil      55.8            1.8e+003     1000       
   Sediment  39.5            8.1e+003     0          
     Persistence Time: 2.94e+003 hr

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