ChemSpider 2D Image | Ethyl 4-{[4-(butoxycarbonyl)phenyl]amino}-6-methyl-3-quinolinecarboxylate | C24H26N2O4

Ethyl 4-{[4-(butoxycarbonyl)phenyl]amino}-6-methyl-3-quinolinecarboxylate

  • Molecular FormulaC24H26N2O4
  • Average mass406.474 Da
  • Monoisotopic mass406.189270 Da
  • ChemSpider ID1277065

More details:

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

3-Quinolinecarboxylic acid, 4-[[4-(butoxycarbonyl)phenyl]amino]-6-methyl-, ethyl ester [ACD/Index Name]
4-{[4-(Butoxycarbonyl)phényl]amino}-6-méthyl-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-{[4-(butoxycarbonyl)phenyl]amino}-6-methyl-3-quinolinecarboxylate [ACD/IUPAC Name]
Ethyl-4-{[4-(butoxycarbonyl)phenyl]amino}-6-methyl-3-chinolincarboxylat [German] [ACD/IUPAC Name]
459418-00-9 [RN]
AC1LTT1E
AGN-PC-0K6TWX
AKOS002252198
ethyl 4-((4-(butoxycarbonyl)phenyl)imino)-6-methyl-1,4-dihydroquinoline-3-carboxylate
ethyl 4-(4-butoxycarbonylanilino)-6-methylquinoline-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01777782 [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: 531.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.7±3.0 kJ/mol
    Flash Point: 275.4±30.1 °C
    Index of Refraction: 1.612
    Molar Refractivity: 118.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 8.06
    ACD/LogD (pH 5.5): 6.30
    ACD/BCF (pH 5.5): 30262.35
    ACD/KOC (pH 5.5): 45612.85
    ACD/LogD (pH 7.4): 6.61
    ACD/BCF (pH 7.4): 61868.84
    ACD/KOC (pH 7.4): 93251.64
    Polar Surface Area: 78 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 340.9±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) =  7.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-010  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  0.001413
       log Kow used: 7.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.031579 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.381E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.37  (KowWin est)
  Log Kaw used:  -12.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8317
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6699  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8114  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3383
   Biowin6 (MITI Non-Linear Model):   0.0746
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6062
 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):  2.21E-006 Pa (1.66E-008 mm Hg)
  Log Koa (Koawin est  ): 19.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36 
       Octanol/air (Koa) model:  7.36E+006 
   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 = 115.9837 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.107 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    :  8.986E+004
      Log Koc:  4.954 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.139E-002  L/mol-sec
  Kb Half-Life at pH 8:     193.797  days   
  Kb Half-Life at pH 7:       5.306  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.300 (BCF = 1.998e+004)
       log Kow used: 7.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.18E+010  hours   (2.575E+009 days)
    Half-Life from Model Lake : 6.742E+011  hours   (2.809E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       4.77e-006       2.21         1000       
   Water     1.67            900          1000       
   Soil      40.6            1.8e+003     1000       
   Sediment  57.8            8.1e+003     0          
     Persistence Time: 4.05e+003 hr

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