ChemSpider 2D Image | 2-[1-oxo-1-(2,2,4,6,8-pentamethylquinolin-1-yl)propan-2-yl]isoindole-1,3-dione | C25H26N2O3

2-[1-oxo-1-(2,2,4,6,8-pentamethylquinolin-1-yl)propan-2-yl]isoindole-1,3-dione

  • Molecular FormulaC25H26N2O3
  • Average mass402.486 Da
  • Monoisotopic mass402.194336 Da
  • ChemSpider ID2166962

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[1-methyl-2-oxo-2-(2,2,4,6,8-pentamethyl-1(2H)-quinolinyl)ethyl]- [ACD/Index Name]
2-[1-Oxo-1-(2,2,4,6,8-pentamethyl-1(2H)-chinolinyl)-2-propanyl]-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[1-Oxo-1-(2,2,4,6,8-pentaméthyl-1(2H)-quinoléinyl)-2-propanyl]-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[1-Oxo-1-(2,2,4,6,8-pentamethyl-1(2H)-quinolinyl)-2-propanyl]-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-[1-oxo-1-(2,2,4,6,8-pentamethyl-1,2-dihydroquinolin-1-yl)propan-2-yl]-2,3-dihydro-1H-isoindole-1,3-dione
2-[1-oxo-1-(2,2,4,6,8-pentamethylquinolin-1(2H)-yl)propan-2-yl]-1H-isoindole-1,3(2H)-dione
2-[1-oxo-1-(2,2,4,6,8-pentamethylquinolin-1-yl)propan-2-yl]isoindole-1,3-dione
2-[1-methyl-2-oxo-2-(2,2,4,6,8-pentamethyl(1,2-dihydroquinolyl))ethyl]benzo[c]azoline-1,3-dione
2-[1-methyl-2-oxo-2-(2,2,4,6,8-pentamethyl-1(2H)-quinolinyl)ethyl]-1H-isoindole-1,3(2H)-dione
2-[1-Methyl-2-oxo-2-(2,2,4,6,8-pentamethyl-2H-quinolin-1-yl)-ethyl]-isoindole-1,3-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0041232 [DBID]
MLS000533967 [DBID]
SMR000141404 [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: 611.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.7±3.0 kJ/mol
    Flash Point: 272.0±23.9 °C
    Index of Refraction: 1.603
    Molar Refractivity: 114.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.34
    ACD/LogD (pH 5.5): 5.09
    ACD/BCF (pH 5.5): 4380.87
    ACD/KOC (pH 5.5): 14066.66
    ACD/LogD (pH 7.4): 5.09
    ACD/BCF (pH 7.4): 4381.97
    ACD/KOC (pH 7.4): 14070.20
    Polar Surface Area: 58 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 334.0±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-014  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  0.09807
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.08534 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.17E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.105E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -10.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6915
   Biowin2 (Non-Linear Model)     :   0.3579
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8937  (months      )
   Biowin4 (Primary Survey Model) :   3.1820  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2017
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9398
 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):  3.51E-009 Pa (2.63E-011 mm Hg)
  Log Koa (Koawin est  ): 15.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  856 
       Octanol/air (Koa) model:  1.14E+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 = 116.4232 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.102 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    :  7126
      Log Koc:  3.853 

 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 = 3.338 (BCF = 2180)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  9.17E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.281E+009  hours   (5.337E+007 days)
    Half-Life from Model Lake : 1.397E+010  hours   (5.822E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       0.0172          1.05         1000       
   Water     6.95            1.44e+003    1000       
   Soil      57.6            2.88e+003    1000       
   Sediment  35.4            1.3e+004     0          
     Persistence Time: 2.61e+003 hr

    Click to predict properties on the Chemicalize site


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