ChemSpider 2D Image | ethyl 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-8-(trifluoromethyl)quinoline-3-carboxylate | C23H23F3N2O4

ethyl 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-8-(trifluoromethyl)quinoline-3-carboxylate

  • Molecular FormulaC23H23F3N2O4
  • Average mass448.435 Da
  • Monoisotopic mass448.160980 Da
  • ChemSpider ID1007302

More details:

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

3-quinolinecarboxylic acid, 4-[[2-(3,4-dimethoxyphenyl)ethyl]amino]-8-(trifluoromethyl)-, ethyl ester
ethyl 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-8-(trifluoromethyl)quinoline-3-carboxylate
459149-76-9 [RN]
AGN-PC-0K1TUC
AKOS002304487
AS-871/43478182
ethyl 4-((3,4-dimethoxyphenethyl)amino)-8-(trifluoromethyl)quinoline-3-carboxylate
Ethyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]-8-(trifluoromethyl)quinoline-3-carboxylate
ethyl 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-8-(trifluoromethyl)-3-quinolinecarboxylate
F3111-3073
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 543.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.1±3.0 kJ/mol
    Flash Point: 282.2±30.1 °C
    Index of Refraction: 1.576
    Molar Refractivity: 115.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 6.47
    ACD/LogD (pH 5.5): 5.68
    ACD/BCF (pH 5.5): 12181.60
    ACD/KOC (pH 5.5): 29025.90
    ACD/LogD (pH 7.4): 5.69
    ACD/BCF (pH 7.4): 12512.43
    ACD/KOC (pH 7.4): 29814.18
    Polar Surface Area: 70 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 42.4±3.0 dyne/cm
    Molar Volume: 349.4±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) =  6.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-010  (Modified Grain method)
    Subcooled liquid VP: 2.23E-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):  0.006875
       log Kow used: 6.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033399 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.845E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.26  (KowWin est)
  Log Kaw used:  -12.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2726
   Biowin2 (Non-Linear Model)     :   0.1440
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5094  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1326  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1085
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1096
 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):  2.97E-006 Pa (2.23E-008 mm Hg)
  Log Koa (Koawin est  ): 18.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01 
       Octanol/air (Koa) model:  7.33E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.6486 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.985 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.087E+006
      Log Koc:  6.036 

 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 = 4.120 (BCF = 1.318e+004)
       log Kow used: 6.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.321E+010  hours   (3.467E+009 days)
    Half-Life from Model Lake : 9.078E+011  hours   (3.782E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.99  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.22  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       8.47e-007       3.97         1000       
   Water     0.952           4.32e+003    1000       
   Soil      57.4            8.64e+003    1000       
   Sediment  41.6            3.89e+004    0          
     Persistence Time: 1.37e+004 hr

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