ChemSpider 2D Image | 2,2,4,6-tetramethyl-N-phenylquinoline-1-carboxamide | C20H22N2O

2,2,4,6-tetramethyl-N-phenylquinoline-1-carboxamide

  • Molecular FormulaC20H22N2O
  • Average mass306.401 Da
  • Monoisotopic mass306.173218 Da
  • ChemSpider ID679539

More details:

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

1(2H)-Quinolinecarboxamide, 2,2,4,6-tetramethyl-N-phenyl- [ACD/Index Name]
2,2,4,6-Tetramethyl-N-phenyl-1(2H)-chinolincarboxamid [German] [ACD/IUPAC Name]
2,2,4,6-Tétraméthyl-N-phényl-1(2H)-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2,2,4,6-Tetramethyl-N-phenyl-1(2H)-quinolinecarboxamide [ACD/IUPAC Name]
2,2,4,6-tetramethyl-N-phenyl-1,2-dihydroquinoline-1-carboxamide
2,2,4,6-tetramethyl-N-phenylquinoline-1(2H)-carboxamide
2,2,4,6-tetramethyl-N-phenylquinoline-1-carboxamide
2,2,4,6-Tetramethyl-2H-quinoline-1-carboxylic acid phenylamide
336176-69-3 [RN]
N-phenyl(2,2,4,6-tetramethyl(1,2-dihydroquinolyl))carboxamide

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

BAS 01095136 [DBID]
ZINC00169682 [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: 493.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 252.0±28.7 °C
    Index of Refraction: 1.609
    Molar Refractivity: 94.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.83
    ACD/LogD (pH 5.5): 4.61
    ACD/BCF (pH 5.5): 1876.95
    ACD/KOC (pH 5.5): 7668.86
    ACD/LogD (pH 7.4): 4.61
    ACD/BCF (pH 7.4): 1874.12
    ACD/KOC (pH 7.4): 7657.27
    Polar Surface Area: 32 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 45.2±3.0 dyne/cm
    Molar Volume: 271.9±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.6E-009  (Modified Grain method)
    Subcooled liquid VP: 3.69E-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):  0.2391
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013691 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 :   1.85E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.113E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -7.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.591
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6005
   Biowin2 (Non-Linear Model)     :   0.3342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2571  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1886  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0172
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7274
 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):  4.92E-005 Pa (3.69E-007 mm Hg)
  Log Koa (Koawin est  ): 12.591
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.061 
       Octanol/air (Koa) model:  0.957 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.688 
       Mackay model           :  0.83 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.4745 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.888 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): 0.759 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.855E+004
      Log Koc:  4.586 

 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 = 3.513 (BCF = 3262)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.54E+005  hours   (2.308E+004 days)
    Half-Life from Model Lake : 6.044E+006  hours   (2.518E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       0.0144          0.944        1000       
   Water     6.75            900          1000       
   Soil      52.5            1.8e+003     1000       
   Sediment  40.7            8.1e+003     0          
     Persistence Time: 2.12e+003 hr

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