ChemSpider 2D Image | 6-Ethoxy-N-(2-fluorophenyl)-2,2,4-trimethyl-1(2H)-quinolinecarboxamide | C21H23FN2O2

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

  • Molecular FormulaC21H23FN2O2
  • Average mass354.418 Da
  • Monoisotopic mass354.174347 Da
  • ChemSpider ID1142762

More details:

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

1(2H)-Quinolinecarboxamide, 6-ethoxy-N-(2-fluorophenyl)-2,2,4-trimethyl- [ACD/Index Name]
6-Éthoxy-N-(2-fluorophényl)-2,2,4-triméthyl-1(2H)-quinoléinecarboxamide [French] [ACD/IUPAC Name]
6-Ethoxy-N-(2-fluorophenyl)-2,2,4-trimethyl-1(2H)-quinolinecarboxamide [ACD/IUPAC Name]
6-ethoxy-N-(2-fluorophenyl)-2,2,4-trimethylquinoline-1(2H)-carboxamide
6-Ethoxy-N-(2-fluorphenyl)-2,2,4-trimethyl-1(2H)-chinolincarboxamid [German] [ACD/IUPAC Name]
(6-ethoxy-2,2,4-trimethyl(1,2-dihydroquinolyl))-N-(2-fluorophenyl)carboxamide
372493-81-7 [RN]
6-Ethoxy-2,2,4-trimethyl-2H-quinoline-1-carboxylic acid (2-fluoro-phenyl)-amide
6-ethoxy-N-(2-fluorophenyl)-2,2,4-trimethylquinoline-1-carboxamide

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

MLS000666652 [DBID]
SMR000268574 [DBID]
UNM000000683401 [DBID]
ZINC01209397 [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: 524.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 270.8±30.1 °C
    Index of Refraction: 1.585
    Molar Refractivity: 100.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.84
    ACD/LogD (pH 5.5): 4.61
    ACD/BCF (pH 5.5): 1891.31
    ACD/KOC (pH 5.5): 7710.08
    ACD/LogD (pH 7.4): 4.60
    ACD/BCF (pH 7.4): 1840.68
    ACD/KOC (pH 7.4): 7503.68
    Polar Surface Area: 42 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 43.8±3.0 dyne/cm
    Molar Volume: 300.3±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) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-009  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  0.07943
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0063007 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 :   1.54E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.924E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -8.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2832
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7388  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2735  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0527
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3540
 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):  1.47E-005 Pa (1.1E-007 mm Hg)
  Log Koa (Koawin est  ): 13.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.205 
       Octanol/air (Koa) model:  19.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.881 
       Mackay model           :  0.942 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.5185 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.083 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): 0.912 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.167E+004
      Log Koc:  4.713 

 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 = 3.687 (BCF = 4861)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.157E+006  hours   (2.982E+005 days)
    Half-Life from Model Lake : 7.808E+007  hours   (3.253E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              90.34  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.58  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       0.00153         1.04         1000       
   Water     1.77            4.32e+003    1000       
   Soil      63.1            8.64e+003    1000       
   Sediment  35.1            3.89e+004    0          
     Persistence Time: 1.06e+004 hr

    Click to predict properties on the Chemicalize site


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