ChemSpider 2D Image | 6,7-Dimethyl-4-(2-methylphenyl)-3,4-dihydro-2(1H)-quinolinone | C18H19NO

6,7-Dimethyl-4-(2-methylphenyl)-3,4-dihydro-2(1H)-quinolinone

  • Molecular FormulaC18H19NO
  • Average mass265.350 Da
  • Monoisotopic mass265.146667 Da
  • ChemSpider ID2172315

More details:






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

2(1H)-Quinolinone, 3,4-dihydro-6,7-dimethyl-4-(2-methylphenyl)- [ACD/Index Name]
6,7-Dimethyl-4-(2-methylphenyl)-3,4-dihydro-2(1H)-chinolinon [German] [ACD/IUPAC Name]
6,7-Diméthyl-4-(2-méthylphényl)-3,4-dihydro-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
6,7-Dimethyl-4-(2-methylphenyl)-3,4-dihydro-2(1H)-quinolinone [ACD/IUPAC Name]
347328-40-9 [RN]
6,7-dimethyl-4-(2-methylphenyl)-1,3,4-trihydroquinolin-2-one
6,7-dimethyl-4-(2-methylphenyl)-3,4-dihydro-1H-quinolin-2-one
6,7-dimethyl-4-(2-methylphenyl)-3,4-dihydroquinolin-2(1H)-one
6,7-Dimethyl-4-o-tolyl-3,4-dihydro-1H-quinolin-2-one
AC1MFPT4
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2557/0108937 [DBID]
AG-205/40775767 [DBID]
BAS 04378461 [DBID]
ChemDiv1_028995 [DBID]
MixCom3_000228 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 432.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.8±3.0 kJ/mol
    Flash Point: 263.5±13.7 °C
    Index of Refraction: 1.583
    Molar Refractivity: 80.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 4.64
    ACD/BCF (pH 5.5): 1987.01
    ACD/KOC (pH 5.5): 7987.74
    ACD/LogD (pH 7.4): 4.64
    ACD/BCF (pH 7.4): 1987.38
    ACD/KOC (pH 7.4): 7989.25
    Polar Surface Area: 29 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 41.2±3.0 dyne/cm
    Molar Volume: 241.8±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) =  4.30
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  447.48  (Adapted Stein & Brown method)
        Melting Pt (deg C):  188.07  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.12E-008  (Modified Grain method)
        Subcooled liquid VP: 5.68E-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):  4.17
           log Kow used: 4.30 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.42388 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.26E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.378E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.30  (KowWin est)
      Log Kaw used:  -7.875  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.175
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0500
       Biowin2 (Non-Linear Model)     :   0.9858
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2592  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3962  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2330
       Biowin6 (MITI Non-Linear Model):   0.1084
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.6211
     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):  7.57E-005 Pa (5.68E-007 mm Hg)
      Log Koa (Koawin est  ): 12.175
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0396 
           Octanol/air (Koa) model:  0.367 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.589 
           Mackay model           :  0.76 
           Octanol/air (Koa) model:  0.967 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  62.7778 E-12 cm3/molecule-sec
          Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.045 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.674 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.311E+004
          Log Koc:  4.118 
    
     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 = 2.607 (BCF = 404.7)
           log Kow used: 4.30 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.26E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.926E+006  hours   (1.219E+005 days)
        Half-Life from Model Lake : 3.192E+007  hours   (1.33E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:              45.27  percent
        Total biodegradation:        0.44  percent
        Total sludge adsorption:    44.83  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       0.00647         4.09         1000       
       Water     10.7            900          1000       
       Soil      84.2            1.8e+003     1000       
       Sediment  5.07            8.1e+003     0          
         Persistence Time: 1.89e+003 hr
    
    
    
    
                        

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