ChemSpider 2D Image | 2,2,4-Trimethyl-1,2-dihydro-6-quinolinyl (1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetate | C26H22N2O4

2,2,4-Trimethyl-1,2-dihydro-6-quinolinyl (1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetate

  • Molecular FormulaC26H22N2O4
  • Average mass426.464 Da
  • Monoisotopic mass426.157959 Da
  • ChemSpider ID2135475

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

(1,3-Dioxo-1H-benzo[de]isoquinoléin-2(3H)-yl)acétate de 2,2,4-triméthyl-1,2-dihydro-6-quinoléinyle [French] [ACD/IUPAC Name]
1H-Benz[de]isoquinoline-2(3H)-acetic acid, 1,3-dioxo-, 1,2-dihydro-2,2,4-trimethyl-6-quinolinyl ester [ACD/Index Name]
2,2,4-Trimethyl-1,2-dihydro-6-chinolinyl-(1,3-dioxo-1H-benzo[de]isochinolin-2(3H)-yl)acetat [German] [ACD/IUPAC Name]
2,2,4-Trimethyl-1,2-dihydro-6-quinolinyl (1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetate [ACD/IUPAC Name]
2,2,4-trimethyl-1,2-dihydroquinolin-6-yl (1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetate
(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-acetic acid 2,2,4-trimethyl-1,2-dihydro-quinolin-6-yl ester
(2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate
2,2,4-trimethyl-1,2-dihydroquinolin-6-yl 2-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetate
2,2,4-trimethyl-1,2-dihydroquinolin-6-yl 2-{2,4-dioxo-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl}acetate
331973-46-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000579174 [DBID]
SMR000186761 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 632.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.5±3.0 kJ/mol
    Flash Point: 336.3±31.5 °C
    Index of Refraction: 1.643
    Molar Refractivity: 120.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.00
    ACD/LogD (pH 5.5): 4.29
    ACD/BCF (pH 5.5): 1071.94
    ACD/KOC (pH 5.5): 5129.06
    ACD/LogD (pH 7.4): 4.29
    ACD/BCF (pH 7.4): 1076.74
    ACD/KOC (pH 7.4): 5152.04
    Polar Surface Area: 76 Å2
    Polarizability: 47.7±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 332.3±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) =  4.27
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  662.06  (Adapted Stein & Brown method)
        Melting Pt (deg C):  288.30  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.05E-015  (Modified Grain method)
        Subcooled liquid VP: 1.72E-012 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):  0.03663
           log Kow used: 4.27 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.031259 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.20E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.141E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.27  (KowWin est)
      Log Kaw used:  -12.046  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.316
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3010
       Biowin2 (Non-Linear Model)     :   0.0693
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0499  (months      )
       Biowin4 (Primary Survey Model) :   3.1996  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1722
       Biowin6 (MITI Non-Linear Model):   0.0014
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7492
     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):  2.29E-010 Pa (1.72E-012 mm Hg)
      Log Koa (Koawin est  ): 16.316
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.31E+004 
           Octanol/air (Koa) model:  5.08E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 141.3150 E-12 cm3/molecule-sec
          Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.908 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): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  9731
          Log Koc:  3.988 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  7.165E-001  L/mol-sec
      Kb Half-Life at pH 8:      11.196  days   
      Kb Half-Life at pH 7:     111.965  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.589 (BCF = 387.7)
           log Kow used: 4.27 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.2E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.496E+010  hours   (2.29E+009 days)
        Half-Life from Model Lake : 5.996E+011  hours   (2.498E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:              43.65  percent
        Total biodegradation:        0.43  percent
        Total sludge adsorption:    43.22  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       0.02            0.955        1000       
       Water     11.7            1.44e+003    1000       
       Soil      81.6            2.88e+003    1000       
       Sediment  6.71            1.3e+004     0          
         Persistence Time: 1.92e+003 hr
    
    
    
    
                        

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