ChemSpider 2D Image | Ethyl 4-(8-methoxy-4-(o-tolylamino)quinolin-3-yl)-4-oxobutanoate | C23H24N2O4

Ethyl 4-(8-methoxy-4-(o-tolylamino)quinolin-3-yl)-4-oxobutanoate

  • Molecular FormulaC23H24N2O4
  • Average mass392.448 Da
  • Monoisotopic mass392.173615 Da
  • ChemSpider ID167063

More details:

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

150907-43-0 [RN]
3-Quinolinebutanoic acid, 8-methoxy-4-[(2-methylphenyl)amino]-γ-oxo-, ethyl ester [ACD/Index Name]
4-{8-Méthoxy-4-[(2-méthylphényl)amino]-3-quinoléinyl}-4-oxobutanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-(8-methoxy-4-(o-tolylamino)quinolin-3-yl)-4-oxobutanoate
Ethyl 4-{8-methoxy-4-[(2-methylphenyl)amino]-3-quinolinyl}-4-oxobutanoate [ACD/IUPAC Name]
Ethyl 4-{8-methoxy-4-[(2-methylphenyl)amino]quinolin-3-yl}-4-oxobutanoate
Ethyl-4-{8-methoxy-4-[(2-methylphenyl)amino]-3-chinolinyl}-4-oxobutanoat [German] [ACD/IUPAC Name]
18109-39-2 [RN]
3-(3-(ethoxycarbonyl)propionyl)-8-methoxy-4-((2-methylphenyl)amino)quinoline
3-Quinolinebutanoic acid, 8-methoxy-4-((2-methylphenyl)amino)-γ-oxo-, ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CP 113411 [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: 544.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 282.8±30.1 °C
Index of Refraction: 1.617
Molar Refractivity: 113.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 3074.63
ACD/KOC (pH 5.5): 10851.53
ACD/LogD (pH 7.4): 4.90
ACD/BCF (pH 7.4): 3140.89
ACD/KOC (pH 7.4): 11085.38
Polar Surface Area: 78 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 324.1±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-011  (Modified Grain method)
    Subcooled liquid VP: 7.42E-009 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):  0.1548
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.849 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.69E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.878E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -14.563  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6945
   Biowin2 (Non-Linear Model)     :   0.8788
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1817  (months      )
   Biowin4 (Primary Survey Model) :   3.3885  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2999
   Biowin6 (MITI Non-Linear Model):   0.0556
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7001
 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):  9.89E-007 Pa (7.42E-009 mm Hg)
  Log Koa (Koawin est  ): 19.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.03 
       Octanol/air (Koa) model:  1.1E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 384.2733 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.041 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.302E+004
      Log Koc:  4.115 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.465E-002  L/mol-sec
  Kb Half-Life at pH 8:     179.673  days   
  Kb Half-Life at pH 7:       4.919  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.376 (BCF = 237.6)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.69E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.734E+013  hours   (7.224E+011 days)
    Half-Life from Model Lake : 1.891E+014  hours   (7.881E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       4.46e-008       0.668        1000       
   Water     5.8             1.44e+003    1000       
   Soil      72.7            2.88e+003    1000       
   Sediment  21.5            1.3e+004     0          
     Persistence Time: 3.62e+003 hr

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