ChemSpider 2D Image | ethyl 4-[(2-phenylethyl)amino]-8-(trifluoromethyl)quinoline-3-carboxylate | C21H19F3N2O2

ethyl 4-[(2-phenylethyl)amino]-8-(trifluoromethyl)quinoline-3-carboxylate

  • Molecular FormulaC21H19F3N2O2
  • Average mass388.383 Da
  • Monoisotopic mass388.139862 Da
  • ChemSpider ID1007287

More details:

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

3-quinolinecarboxylic acid, 4-[(2-phenylethyl)amino]-8-(trifluoromethyl)-, ethyl ester
ethyl 4-[(2-phenylethyl)amino]-8-(trifluoromethyl)quinoline-3-carboxylate
ethyl 4-(phenethylamino)-8-(trifluoromethyl)quinoline-3-carboxylate

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

EU-0082306 [DBID]
ZINC00955750 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 491.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 251.3±28.7 °C
Index of Refraction: 1.594
Molar Refractivity: 102.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.73
ACD/LogD (pH 5.5): 5.86
ACD/BCF (pH 5.5): 16543.01
ACD/KOC (pH 5.5): 36141.04
ACD/LogD (pH 7.4): 5.87
ACD/BCF (pH 7.4): 16981.54
ACD/KOC (pH 7.4): 37099.08
Polar Surface Area: 51 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 301.3±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) =  6.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.13E-009  (Modified Grain method)
    Subcooled liquid VP: 3.43E-007 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):  0.008106
       log Kow used: 6.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13064 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.865E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.61  (KowWin est)
  Log Kaw used:  -9.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1654
   Biowin2 (Non-Linear Model)     :   0.0259
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7803  (months      )
   Biowin4 (Primary Survey Model) :   3.0699  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0876
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0600
 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):  4.57E-005 Pa (3.43E-007 mm Hg)
  Log Koa (Koawin est  ): 16.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0656 
       Octanol/air (Koa) model:  5.74E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.703 
       Mackay model           :  0.84 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.6134 E-12 cm3/molecule-sec
      Half-Life =     0.495 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.772 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.103E+006
      Log Koc:  6.323 

 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 = 4.393 (BCF = 2.474e+004)
       log Kow used: 6.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.709E+008  hours   (1.129E+007 days)
    Half-Life from Model Lake : 2.955E+009  hours   (1.231E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.57  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.79  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       4.22e-005       11.9         1000       
   Water     1.5             1.44e+003    1000       
   Soil      44.4            2.88e+003    1000       
   Sediment  54.1            1.3e+004     0          
     Persistence Time: 5.92e+003 hr

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