ChemSpider 2D Image | 2,2,4,6,7-Pentamethyl-N-(4-methylphenyl)-1(2H)-quinolinecarboxamide | C22H26N2O

2,2,4,6,7-Pentamethyl-N-(4-methylphenyl)-1(2H)-quinolinecarboxamide

  • Molecular FormulaC22H26N2O
  • Average mass334.455 Da
  • Monoisotopic mass334.204498 Da
  • ChemSpider ID659518

More details:

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

1(2H)-Quinolinecarboxamide, 2,2,4,6,7-pentamethyl-N-(4-methylphenyl)- [ACD/Index Name]
2,2,4,6,7-Pentamethyl-N-(4-methylphenyl)-1(2H)-chinolincarboxamid [German] [ACD/IUPAC Name]
2,2,4,6,7-Pentaméthyl-N-(4-méthylphényl)-1(2H)-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2,2,4,6,7-Pentamethyl-N-(4-methylphenyl)-1(2H)-quinolinecarboxamide [ACD/IUPAC Name]
2,2,4,6,7-pentamethyl-N-(4-methylphenyl)quinoline-1(2H)-carboxamide
2,2,4,6,7-Pentamethyl-2H-quinoline-1-carboxylic acid p-tolylamide
2,2,4,6,7-pentamethyl-N-(4-methylphenyl)quinoline-1-carboxamide
377061-94-4 [RN]
N-(4-methylphenyl)(2,2,4,6,7-pentamethyl(1,2-dihydroquinolyl))carboxamide

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

ZINC00207434 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 529.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 273.9±30.1 °C
    Index of Refraction: 1.598
    Molar Refractivity: 103.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.75
    ACD/LogD (pH 5.5): 5.45
    ACD/BCF (pH 5.5): 8144.41
    ACD/KOC (pH 5.5): 21926.92
    ACD/LogD (pH 7.4): 5.45
    ACD/BCF (pH 7.4): 8132.63
    ACD/KOC (pH 7.4): 21895.21
    Polar Surface Area: 32 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 304.4±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) =  6.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-009  (Modified Grain method)
    Subcooled liquid VP: 9.72E-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):  0.01895
       log Kow used: 6.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0013297 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 :   2.26E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.019E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.57  (KowWin est)
  Log Kaw used:  -7.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5684
   Biowin2 (Non-Linear Model)     :   0.1503
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0234  (months      )
   Biowin4 (Primary Survey Model) :   3.0062  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0342
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4983
 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):  1.3E-005 Pa (9.72E-008 mm Hg)
  Log Koa (Koawin est  ): 13.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.231 
       Octanol/air (Koa) model:  9.86 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.893 
       Mackay model           :  0.949 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.4288 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.723 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): 0.921 (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 = 4.356 (BCF = 2.271e+004)
       log Kow used: 6.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.738E+005  hours   (1.974E+004 days)
    Half-Life from Model Lake : 5.169E+006  hours   (2.154E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.52  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.75  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       0.0078          0.842        1000       
   Water     1.83            1.44e+003    1000       
   Soil      33.8            2.88e+003    1000       
   Sediment  64.4            1.3e+004     0          
     Persistence Time: 4.53e+003 hr

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