ChemSpider 2D Image | 2-[2-(7-Methoxy-2,2,4-trimethyl-2H-quinolin-1-yl)-2-oxo-ethyl]-hexahydro-isoindole-1,3-dione | C23H28N2O4

2-[2-(7-Methoxy-2,2,4-trimethyl-2H-quinolin-1-yl)-2-oxo-ethyl]-hexahydro-isoindole-1,3-dione

  • Molecular FormulaC23H28N2O4
  • Average mass396.479 Da
  • Monoisotopic mass396.204895 Da
  • ChemSpider ID2187466

More details:

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

1H-Isoindole-1,3(2H)-dione, hexahydro-2-[2-(7-methoxy-2,2,4-trimethyl-1(2H)-quinolinyl)-2-oxoethyl]- [ACD/Index Name]
2-[2-(7-Methoxy-2,2,4-trimethyl-1(2H)-chinolinyl)-2-oxoethyl]hexahydro-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[2-(7-Méthoxy-2,2,4-triméthyl-1(2H)-quinoléinyl)-2-oxoéthyl]hexahydro-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[2-(7-Methoxy-2,2,4-trimethyl-1(2H)-quinolinyl)-2-oxoethyl]hexahydro-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-[2-(7-Methoxy-2,2,4-trimethyl-2H-quinolin-1-yl)-2-oxo-ethyl]-hexahydro-isoindole-1,3-dione
2-[2-(7-methoxy-2,2,4-trimethyl(1,2-dihydroquinolyl))-2-oxoethyl]-4,5,6,7,3a,7a-hexahydroisoindole-1,3-dione
2-[2-(7-methoxy-2,2,4-trimethylquinolin-1(2H)-yl)-2-oxoethyl]hexahydro-1H-isoindole-1,3(2H)-dione
2-[2-(7-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
497247-71-9 [RN]
quinoline, 1,2-dihydro-7-methoxy-2,2,4-trimethyl-1-[(octahydro-1,3-dioxo-2H-isoindol-2-yl)acetyl]-

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

BAS 03450530 [DBID]
EU-0015143 [DBID]
MLS000121024 [DBID]
SMR000118446 [DBID]
UNM000000683601 [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: 645.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.2±3.0 kJ/mol
    Flash Point: 344.0±31.5 °C
    Index of Refraction: 1.564
    Molar Refractivity: 108.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.06
    ACD/LogD (pH 5.5): 3.81
    ACD/BCF (pH 5.5): 463.93
    ACD/KOC (pH 5.5): 2819.99
    ACD/LogD (pH 7.4): 3.81
    ACD/BCF (pH 7.4): 463.93
    ACD/KOC (pH 7.4): 2820.01
    Polar Surface Area: 67 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 43.9±3.0 dyne/cm
    Molar Volume: 333.0±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-013  (Modified Grain method)
    Subcooled liquid VP: 7.26E-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):  8.36
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.815 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.242E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -11.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7169
   Biowin2 (Non-Linear Model)     :   0.6445
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9985  (months      )
   Biowin4 (Primary Survey Model) :   3.4048  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1078
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9413
 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):  9.68E-009 Pa (7.26E-011 mm Hg)
  Log Koa (Koawin est  ): 14.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  310 
       Octanol/air (Koa) model:  56.5 
   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 = 255.5350 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.502 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    :  4.354E+004
      Log Koc:  4.639 

 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 = 1.631 (BCF = 42.78)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.023E+010  hours   (4.261E+008 days)
    Half-Life from Model Lake : 1.116E+011  hours   (4.648E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       0.00772         0.67         1000       
   Water     12.6            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  0.339           1.3e+004     0          
     Persistence Time: 2.1e+003 hr

    Click to predict properties on the Chemicalize site


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