ChemSpider 2D Image | 2-[2-(6-Ethoxy-2,2,4-trimethyl-1(2H)-quinolinyl)-2-oxoethyl]-1H-isoindole-1,3(2H)-dione | C24H24N2O4

2-[2-(6-Ethoxy-2,2,4-trimethyl-1(2H)-quinolinyl)-2-oxoethyl]-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC24H24N2O4
  • Average mass404.458 Da
  • Monoisotopic mass404.173615 Da
  • ChemSpider ID952006

More details:






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

1H-Isoindole-1,3(2H)-dione, 2-[2-(6-ethoxy-2,2,4-trimethyl-1(2H)-quinolinyl)-2-oxoethyl]- [ACD/Index Name]
2-[2-(6-Ethoxy-2,2,4-trimethyl-1(2H)-chinolinyl)-2-oxoethyl]-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[2-(6-Éthoxy-2,2,4-triméthyl-1(2H)-quinoléinyl)-2-oxoéthyl]-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[2-(6-Ethoxy-2,2,4-trimethyl-1(2H)-quinolinyl)-2-oxoethyl]-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-[2-(6-ethoxy-2,2,4-trimethylquinolin-1(2H)-yl)-2-oxoethyl]-1H-isoindole-1,3(2H)-dione
2-[2-(6-ethoxy-2,2,4-trimethyl(1,2-dihydroquinolyl))-2-oxoethyl]benzo[c]azolidine-1,3-dione
2-[2-(6-ethoxy-2,2,4-trimethyl-1,2-dihydroquinolin-1-yl)-2-oxoethyl]-2,3-dihydro-1H-isoindole-1,3-dione
2-[2-(6-Ethoxy-2,2,4-trimethyl-2H-quinolin-1-yl)-2-oxo-ethyl]-isoindole-1,3-dione
2-[2-(6-ethoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]isoindole-1,3-dione
300701-43-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11565157 [DBID]
BAS 00619879 [DBID]
BIM-0026678.P001 [DBID]
CBMicro_026724 [DBID]
EU-0040036 [DBID]
UNM000000570701 [DBID]
ZINC00854356 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 622.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.3±3.0 kJ/mol
Flash Point: 330.5±31.5 °C
Index of Refraction: 1.599
Molar Refractivity: 111.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1078.05
ACD/KOC (pH 5.5): 5156.46
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1078.15
ACD/KOC (pH 7.4): 5156.94
Polar Surface Area: 67 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 327.4±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-014  (Modified Grain method)
    Subcooled liquid VP: 1.67E-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):  0.6056
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27062 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.918E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -11.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7131
   Biowin2 (Non-Linear Model)     :   0.6181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9809  (months      )
   Biowin4 (Primary Survey Model) :   3.3933  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0625
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8958
 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):  2.23E-009 Pa (1.67E-011 mm Hg)
  Log Koa (Koawin est  ): 16.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E+003 
       Octanol/air (Koa) model:  2.69E+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 = 122.7412 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.046 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    :  2070
      Log Koc:  3.316 

 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 = 2.615 (BCF = 411.7)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.646E+010  hours   (1.103E+009 days)
    Half-Life from Model Lake : 2.887E+011  hours   (1.203E+010 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       0.0114          1.03         1000       
   Water     9.93            1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  6.13            1.3e+004     0          
     Persistence Time: 2.32e+003 hr




                    

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