ChemSpider 2D Image | 2-(4-Aminophenyl)-6-ethyl-4-quinolinecarboxylic acid | C18H16N2O2

2-(4-Aminophenyl)-6-ethyl-4-quinolinecarboxylic acid

  • Molecular FormulaC18H16N2O2
  • Average mass292.332 Da
  • Monoisotopic mass292.121185 Da
  • ChemSpider ID3665940

More details:

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

2-(4-Aminophenyl)-6-ethyl-4-chinolincarbonsäure [German] [ACD/IUPAC Name]
2-(4-Aminophenyl)-6-ethyl-4-quinolinecarboxylic acid [ACD/IUPAC Name]
2-(4-aminophenyl)-6-ethylquinoline-4-carboxylic acid
4-Quinolinecarboxylic acid, 2-(4-aminophenyl)-6-ethyl- [ACD/Index Name]
590358-31-9 [RN]
Acide 2-(4-aminophényl)-6-éthyl-4-quinoléinecarboxylique [French] [ACD/IUPAC Name]
2-(4-Amino-phenyl)-6-ethyl-quinoline-4-carboxylic acid
MFCD03946155 [MDL number]
VS-05828

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 516.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.0±3.0 kJ/mol
    Flash Point: 266.2±30.1 °C
    Index of Refraction: 1.687
    Molar Refractivity: 87.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 1.18
    ACD/BCF (pH 5.5): 1.20
    ACD/KOC (pH 5.5): 7.89
    ACD/LogD (pH 7.4): 0.54
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.78
    Polar Surface Area: 76 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 61.5±3.0 dyne/cm
    Molar Volume: 229.7±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-010  (Modified Grain method)
    Subcooled liquid VP: 1.6E-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):  6.238
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.566 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-016  atm-m3/mole
   Group Method:   7.05E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.818E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -13.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6062
   Biowin2 (Non-Linear Model)     :   0.4875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4312  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2568  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0722
   Biowin6 (MITI Non-Linear Model):   0.0211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1410
 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):  2.13E-006 Pa (1.6E-008 mm Hg)
  Log Koa (Koawin est  ): 17.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41 
       Octanol/air (Koa) model:  8.85E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.6699 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.498 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5256
      Log Koc:  3.721 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.42E+012  hours   (5.916E+010 days)
    Half-Life from Model Lake : 1.549E+013  hours   (6.454E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       4.12e-007       3            1000       
   Water     11.1            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  2.11            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement