ChemSpider 2D Image | 7-Methyl-3-{[(4-methylphenyl)amino]methyl}-2(1H)-quinolinone | C18H18N2O

7-Methyl-3-{[(4-methylphenyl)amino]methyl}-2(1H)-quinolinone

  • Molecular FormulaC18H18N2O
  • Average mass278.348 Da
  • Monoisotopic mass278.141907 Da
  • ChemSpider ID812474

More details:






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

2(1H)-Quinolinone, 7-methyl-3-[[(4-methylphenyl)amino]methyl]- [ACD/Index Name]
7-Methyl-3-{[(4-methylphenyl)amino]methyl}-2(1H)-chinolinon [German] [ACD/IUPAC Name]
7-Méthyl-3-{[(4-méthylphényl)amino]méthyl}-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
7-Methyl-3-{[(4-methylphenyl)amino]methyl}-2(1H)-quinolinone [ACD/IUPAC Name]
[673443-60-2]
673443-60-2 [RN]
7-Methyl-3-(p-tolylamino-methyl)-1H-quinolin-2-one
7-Methyl-3-(p-tolylamino-methyl)-quinolin-2-ol
7-methyl-3-[(4-methylanilino)methyl]-1H-quinolin-2-one
7-methyl-3-{[(4-methylphenyl)amino]methyl}-1,2-dihydroquinolin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02618065 [DBID]
ZINC05025161 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 516.8±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: 196.4±30.3 °C
Index of Refraction: 1.635
Molar Refractivity: 85.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 517.03
ACD/KOC (pH 5.5): 3025.87
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 529.93
ACD/KOC (pH 7.4): 3101.33
Polar Surface Area: 41 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 237.5±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-009  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  10.23
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.17E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.659E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -11.533  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7008
   Biowin2 (Non-Linear Model)     :   0.7300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2452  (months      )
   Biowin4 (Primary Survey Model) :   3.4061  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0490
   Biowin6 (MITI Non-Linear Model):   0.0191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4687
 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):  1.75E-005 Pa (1.31E-007 mm Hg)
  Log Koa (Koawin est  ): 15.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.172 
       Octanol/air (Koa) model:  471 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.861 
       Mackay model           :  0.932 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.3642 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.654 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): 0.897 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.945E+004
      Log Koc:  4.289 

 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 = 2.189 (BCF = 154.6)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  7.17E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.362E+010  hours   (5.677E+008 days)
    Half-Life from Model Lake : 1.486E+011  hours   (6.193E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       3.4e-006        0.793        1000       
   Water     8.81            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.42            1.3e+004     0          
     Persistence Time: 2.88e+003 hr




                    

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