ChemSpider 2D Image | N-(4-Fluorophenyl)-2,2,4,6,7-pentamethyl-1(2H)-quinolinecarboxamide | C21H23FN2O

N-(4-Fluorophenyl)-2,2,4,6,7-pentamethyl-1(2H)-quinolinecarboxamide

  • Molecular FormulaC21H23FN2O
  • Average mass338.418 Da
  • Monoisotopic mass338.179443 Da
  • ChemSpider ID660264

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

1(2H)-Quinolinecarboxamide, N-(4-fluorophenyl)-2,2,4,6,7-pentamethyl- [ACD/Index Name]
N-(4-Fluorophényl)-2,2,4,6,7-pentaméthyl-1(2H)-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-(4-Fluorophenyl)-2,2,4,6,7-pentamethyl-1(2H)-quinolinecarboxamide [ACD/IUPAC Name]
N-(4-Fluorphenyl)-2,2,4,6,7-pentamethyl-1(2H)-chinolincarboxamid [German] [ACD/IUPAC Name]
2,2,4,6,7-Pentamethyl-2H-quinoline-1-carboxylic acid (4-fluoro-phenyl)-amide
522660-27-1 [RN]
AC1LFJU4
AGN-PC-0JVY7L
AKOS001683278
MCULE-2279478676
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00208934 [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: 517.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 266.6±30.1 °C
    Index of Refraction: 1.593
    Molar Refractivity: 99.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.73
    ACD/LogD (pH 5.5): 5.22
    ACD/BCF (pH 5.5): 5444.48
    ACD/KOC (pH 5.5): 16434.73
    ACD/LogD (pH 7.4): 5.21
    ACD/BCF (pH 7.4): 5360.57
    ACD/KOC (pH 7.4): 16181.46
    Polar Surface Area: 32 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 292.4±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) =  6.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54E-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):  0.03549
       log Kow used: 6.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0039175 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 :   2.39E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.442E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.22  (KowWin est)
  Log Kaw used:  -7.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2982
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6825  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0824  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0700
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1265
 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  ): 13.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  4.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.786 
       Mackay model           :  0.891 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.3988 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.921 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    :  1.032E+005
      Log Koc:  5.014 

 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 = 4.089 (BCF = 1.228e+004)
       log Kow used: 6.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.507E+005  hours   (1.878E+004 days)
    Half-Life from Model Lake : 4.916E+006  hours   (2.049E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.90  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.12  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       0.00353         0.962        1000       
   Water     1.21            4.32e+003    1000       
   Soil      48              8.64e+003    1000       
   Sediment  50.7            3.89e+004    0          
     Persistence Time: 1.02e+004 hr

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