ChemSpider 2D Image | 2,2,4-Trimethyl-1,2-dihydro-6-quinolinyl 3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoate | C23H22N2O4

2,2,4-Trimethyl-1,2-dihydro-6-quinolinyl 3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoate

  • Molecular FormulaC23H22N2O4
  • Average mass390.432 Da
  • Monoisotopic mass390.157959 Da
  • ChemSpider ID1130937

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

2,2,4-Trimethyl-1,2-dihydro-6-chinolinyl-3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoat [German] [ACD/IUPAC Name]
2,2,4-Trimethyl-1,2-dihydro-6-quinolinyl 3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoate [ACD/IUPAC Name]
2,2,4-trimethyl-1,2-dihydroquinolin-6-yl 3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoate
2H-Isoindole-2-propanoic acid, 1,3-dihydro-1,3-dioxo-, 1,2-dihydro-2,2,4-trimethyl-6-quinolinyl ester [ACD/Index Name]
3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoate de 2,2,4-triméthyl-1,2-dihydro-6-quinoléinyle [French] [ACD/IUPAC Name]
3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-propionic acid 2,2,4-trimethyl-1,2-dihydro-quinolin-6-yl ester
(2,2,4-TRIMETHYL-1H-QUINOLIN-6-YL) 3-(1,3-DIOXOISOINDOL-2-YL)PROPANOATE
2,2,4-trimethyl-1,2-dihydroquinolin-6-yl 3-(1,3-dioxoisoindolin-2-yl)propanoate
2,2,4-trimethyl-6-1,2-dihydroquinolyl 3-(1,3-dioxobenzo[c]azolin-2-yl)propanoate
373612-90-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02232810 [DBID]
EU-0040722 [DBID]
MLS000566453 [DBID]
SMR000177480 [DBID]
ZINC01187095 [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: 569.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.5±3.0 kJ/mol
    Flash Point: 298.5±30.1 °C
    Index of Refraction: 1.596
    Molar Refractivity: 107.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.54
    ACD/LogD (pH 5.5): 4.28
    ACD/BCF (pH 5.5): 1047.47
    ACD/KOC (pH 5.5): 5042.28
    ACD/LogD (pH 7.4): 4.28
    ACD/BCF (pH 7.4): 1054.10
    ACD/KOC (pH 7.4): 5074.23
    Polar Surface Area: 76 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 314.7±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-013  (Modified Grain method)
    Subcooled liquid VP: 6.25E-011 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):  1.18
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46909 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.227E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -12.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3182
   Biowin2 (Non-Linear Model)     :   0.1104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1295  (months      )
   Biowin4 (Primary Survey Model) :   3.2516  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0320
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5324
 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):  8.33E-009 Pa (6.25E-011 mm Hg)
  Log Koa (Koawin est  ): 16.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  360 
       Octanol/air (Koa) model:  4.7E+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 = 137.6438 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.932 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    :  1583
      Log Koc:  3.200 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.264E-002  L/mol-sec
  Kb Half-Life at pH 8:     110.429  days   
  Kb Half-Life at pH 7:       3.023  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.432 (BCF = 270.2)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.713E+010  hours   (3.214E+009 days)
    Half-Life from Model Lake : 8.414E+011  hours   (3.506E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       0.00165         0.969        1000       
   Water     8.7             1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  3.09            1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


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