ChemSpider 2D Image | 6-Ethyl-N-(4-fluorophenyl)-2,2,4-trimethyl-1(2H)-quinolinecarboxamide | C21H23FN2O

6-Ethyl-N-(4-fluorophenyl)-2,2,4-trimethyl-1(2H)-quinolinecarboxamide

  • Molecular FormulaC21H23FN2O
  • Average mass338.418 Da
  • Monoisotopic mass338.179443 Da
  • ChemSpider ID626623

More details:

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

1(2H)-Quinolinecarboxamide, 6-ethyl-N-(4-fluorophenyl)-2,2,4-trimethyl- [ACD/Index Name]
6-Éthyl-N-(4-fluorophényl)-2,2,4-triméthyl-1(2H)-quinoléinecarboxamide [French] [ACD/IUPAC Name]
6-Ethyl-N-(4-fluorophenyl)-2,2,4-trimethyl-1(2H)-quinolinecarboxamide [ACD/IUPAC Name]
6-Ethyl-N-(4-fluorphenyl)-2,2,4-trimethyl-1(2H)-chinolincarboxamid [German] [ACD/IUPAC Name]
(6-ethyl-2,2,4-trimethyl(1,2-dihydroquinolyl))-N-(4-fluorophenyl)carboxamide
2H-Quinoline-1-carboxylic acid, 6-ethyl-2,2,4-trimethyl-, (4-fluorophenyl)amide
524056-31-3 [RN]
6-Ethyl-2,2,4-trimethyl-2H-quinoline-1-carboxylic acid (4-fluoro-phenyl)-amide
6-ethyl-N-(4-fluorophenyl)-2,2,4-trimethylquinoline-1(2H)-carboxamide
6-ethyl-N-(4-fluorophenyl)-2,2,4-trimethylquinoline-1-carboxamide

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

A3358/0142558 [DBID]
ZINC00117085 [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: 506.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 259.9±30.1 °C
Index of Refraction: 1.591
Molar Refractivity: 98.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 5.20
ACD/BCF (pH 5.5): 5294.35
ACD/KOC (pH 5.5): 16109.01
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 5207.00
ACD/KOC (pH 7.4): 15843.22
Polar Surface Area: 32 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 292.6±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) =  6.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-009  (Modified Grain method)
    Subcooled liquid VP: 2.21E-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):  0.03964
       log Kow used: 6.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0038138 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.965E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.16  (KowWin est)
  Log Kaw used:  -6.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3528
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7574  (months      )
   Biowin4 (Primary Survey Model) :   3.1510  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2000
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6798
 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):  2.95E-005 Pa (2.21E-007 mm Hg)
  Log Koa (Koawin est  ): 13.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  3.03 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.786 
       Mackay model           :  0.891 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.0924 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.096 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.838 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.207E+005
      Log Koc:  5.082 

 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 = 4.046 (BCF = 1.111e+004)
       log Kow used: 6.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.753E+005  hours   (1.564E+004 days)
    Half-Life from Model Lake : 4.094E+006  hours   (1.706E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.96  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       0.0094          1.05         1000       
   Water     2.45            1.44e+003    1000       
   Soil      38.2            2.88e+003    1000       
   Sediment  59.3            1.3e+004     0          
     Persistence Time: 4.26e+003 hr

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