ChemSpider 2D Image | Ethyl 4-[(4-bromophenyl)amino]-6,8-dimethyl-3-quinolinecarboxylate | C20H19BrN2O2

Ethyl 4-[(4-bromophenyl)amino]-6,8-dimethyl-3-quinolinecarboxylate

  • Molecular FormulaC20H19BrN2O2
  • Average mass399.281 Da
  • Monoisotopic mass398.062988 Da
  • ChemSpider ID1275679

More details:

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

3-Quinolinecarboxylic acid, 4-[(4-bromophenyl)amino]-6,8-dimethyl-, ethyl ester [ACD/Index Name]
4-[(4-Bromophényl)amino]-6,8-diméthyl-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-[(4-bromophenyl)amino]-6,8-dimethyl-3-quinolinecarboxylate [ACD/IUPAC Name]
ethyl 4-[(4-bromophenyl)amino]-6,8-dimethylquinoline-3-carboxylate
Ethyl-4-[(4-bromphenyl)amino]-6,8-dimethyl-3-chinolincarboxylat [German] [ACD/IUPAC Name]
370854-02-7 [RN]
ethyl 4-(4-bromoanilino)-6,8-dimethylquinoline-3-carboxylate

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

EU-0077685 [DBID]
ZINC01774749 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 487.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 248.7±28.7 °C
    Index of Refraction: 1.658
    Molar Refractivity: 105.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 7.68
    ACD/LogD (pH 5.5): 5.81
    ACD/BCF (pH 5.5): 11892.55
    ACD/KOC (pH 5.5): 21479.03
    ACD/LogD (pH 7.4): 6.24
    ACD/BCF (pH 7.4): 32447.72
    ACD/KOC (pH 7.4): 58603.54
    Polar Surface Area: 51 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 285.9±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) =  7.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.9E-010  (Modified Grain method)
    Subcooled liquid VP: 7.13E-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):  0.002645
       log Kow used: 7.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34264 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.57E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.768E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.11  (KowWin est)
  Log Kaw used:  -10.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4969
   Biowin2 (Non-Linear Model)     :   0.2665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0364  (months      )
   Biowin4 (Primary Survey Model) :   3.1017  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0673
   Biowin6 (MITI Non-Linear Model):   0.0124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7350
 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):  9.51E-006 Pa (7.13E-008 mm Hg)
  Log Koa (Koawin est  ): 17.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.316 
       Octanol/air (Koa) model:  1.39E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.919 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.2854 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.827 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.185E+004
      Log Koc:  4.913 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.666 (BCF = 4.63e+004)
       log Kow used: 7.11 (estimated)

 Volatilization from Water:
    Henry LC:  5.57E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.1E+009  hours   (8.752E+007 days)
    Half-Life from Model Lake : 2.291E+010  hours   (9.547E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       2.2e-005        1.65         1000       
   Water     1.26            1.44e+003    1000       
   Soil      42.8            2.88e+003    1000       
   Sediment  55.9            1.3e+004     0          
     Persistence Time: 6.14e+003 hr

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