ChemSpider 2D Image | 1-Benzyl-4-methyl-2(1H)-quinolinone | C17H15NO

1-Benzyl-4-methyl-2(1H)-quinolinone

  • Molecular FormulaC17H15NO
  • Average mass249.307 Da
  • Monoisotopic mass249.115356 Da
  • ChemSpider ID1222267

More details:

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

1-Benzyl-4-methyl-2(1H)-chinolinon [German] [ACD/IUPAC Name]
1-Benzyl-4-méthyl-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
1-Benzyl-4-methyl-2(1H)-quinolinone [ACD/IUPAC Name]
1-Benzyl-4-methylquinolin-2(1H)-one
2(1H)-Quinolinone, 4-methyl-1-(phenylmethyl)- [ACD/Index Name]
1-benzyl-4-methyl-1,2-dihydroquinolin-2-one
1-BENZYL-4-METHYL-1H-QUINOLIN-2-ONE
1-benzyl-4-methylquinolin-2-one
4-methyl-1-benzylhydroquinolin-2-one
53551-99-8 [RN]
More...

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

ZINC01393978 [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: 386.9±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 176.5±16.3 °C
Index of Refraction: 1.627
Molar Refractivity: 75.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 165.29
ACD/KOC (pH 5.5): 1347.19
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 165.29
ACD/KOC (pH 7.4): 1347.20
Polar Surface Area: 20 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 213.4±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-007  (Modified Grain method)
    Subcooled liquid VP: 5.57E-006 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):  29.7
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.663 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.104E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -7.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9671
   Biowin2 (Non-Linear Model)     :   0.9813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6160  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6984  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1219
   Biowin6 (MITI Non-Linear Model):   0.0583
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5329
 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):  0.000743 Pa (5.57E-006 mm Hg)
  Log Koa (Koawin est  ): 10.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00404 
       Octanol/air (Koa) model:  0.00877 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.127 
       Mackay model           :  0.244 
       Octanol/air (Koa) model:  0.412 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.8989 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.522 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): 0.186 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6785
      Log Koc:  3.832 

 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 = 1.919 (BCF = 83.04)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.375E+005  hours   (2.239E+004 days)
    Half-Life from Model Lake : 5.863E+006  hours   (2.443E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.0122          1.44         1000       
   Water     13              900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.745           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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