ChemSpider 2D Image | N-(2,4-Dimethylphenyl)-N-[(8-methyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]acetamide | C21H22N2O2

N-(2,4-Dimethylphenyl)-N-[(8-methyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]acetamide

  • Molecular FormulaC21H22N2O2
  • Average mass334.412 Da
  • Monoisotopic mass334.168121 Da
  • ChemSpider ID783713

More details:

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

Acetamide, N-[(1,2-dihydro-8-methyl-2-oxo-3-quinolinyl)methyl]-N-(2,4-dimethylphenyl)- [ACD/Index Name]
N-(2,4-Dimethylphenyl)-N-[(8-methyl-2-oxo-1,2-dihydro-3-chinolinyl)methyl]acetamid [German] [ACD/IUPAC Name]
N-(2,4-Diméthylphényl)-N-[(8-méthyl-2-oxo-1,2-dihydro-3-quinoléinyl)méthyl]acétamide [French] [ACD/IUPAC Name]
N-(2,4-Dimethylphenyl)-N-[(8-methyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]acetamide [ACD/IUPAC Name]
672266-84-1 [RN]
Acetamide, N-(2,4-dimethylphenyl)-N-[(2-hydroxy-8-methyl-3-quinolinyl)methyl]-
N-(2,4-dimethylphenyl)-N-[(2-hydroxy-8-methyl-3-quinolinyl)methyl]acetamide
N-(2,4-Dimethylphenyl)-N-[(2-hydroxy-8-methylquinolin-3-yl)methyl]acetamide
N-(2,4-dimethylphenyl)-N-[(8-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]acetamide
N-(2,4-dimethylphenyl)-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]acetamide

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

ZINC04884433 [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: 559.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 291.9±30.1 °C
    Index of Refraction: 1.611
    Molar Refractivity: 99.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.55
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 539.81
    ACD/KOC (pH 5.5): 3142.91
    ACD/LogD (pH 7.4): 3.90
    ACD/BCF (pH 7.4): 539.78
    ACD/KOC (pH 7.4): 3142.70
    Polar Surface Area: 49 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 286.0±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-011  (Modified Grain method)
    Subcooled liquid VP: 2.35E-009 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):  6.438
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.83832 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.500E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -9.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1726
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1272  (months      )
   Biowin4 (Primary Survey Model) :   3.5705  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2002
   Biowin6 (MITI Non-Linear Model):   0.0378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1147
 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):  3.13E-007 Pa (2.35E-009 mm Hg)
  Log Koa (Koawin est  ): 13.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.57 
       Octanol/air (Koa) model:  6.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.5762 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.251 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.556E+004
      Log Koc:  4.408 

 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 = 2.074 (BCF = 118.7)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.825E+008  hours   (1.177E+007 days)
    Half-Life from Model Lake : 3.082E+009  hours   (1.284E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       0.00781         1.12         1000       
   Water     10.3            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  1.14            1.3e+004     0          
     Persistence Time: 2.41e+003 hr

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