ChemSpider 2D Image | 1-[2-oxo-2-(2,2,4-trimethylquinolin-1-yl)ethyl]pyrrolidine-2,5-dione | C18H20N2O3

1-[2-oxo-2-(2,2,4-trimethylquinolin-1-yl)ethyl]pyrrolidine-2,5-dione

  • Molecular FormulaC18H20N2O3
  • Average mass312.363 Da
  • Monoisotopic mass312.147400 Da
  • ChemSpider ID622547

More details:

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

1-[2-Oxo-2-(2,2,4-trimethyl-1(2H)-chinolinyl)ethyl]-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-[2-Oxo-2-(2,2,4-triméthyl-1(2H)-quinoléinyl)éthyl]-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1-[2-Oxo-2-(2,2,4-trimethyl-1(2H)-quinolinyl)ethyl]-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-[2-oxo-2-(2,2,4-trimethyl-1,2-dihydroquinolin-1-yl)ethyl]pyrrolidine-2,5-dione
1-[2-Oxo-2-(2,2,4-trimethyl-2H-quinolin-1-yl)-ethyl]-pyrrolidine-2,5-dione
1-[2-oxo-2-(2,2,4-trimethylquinolin-1(2H)-yl)ethyl]pyrrolidine-2,5-dione
1-[2-oxo-2-(2,2,4-trimethylquinolin-1-yl)ethyl]pyrrolidine-2,5-dione
2,5-Pyrrolidinedione, 1-[2-oxo-2-(2,2,4-trimethyl-1(2H)-quinolinyl)ethyl]- [ACD/Index Name]
1-[2-oxo-2-(2,2,4-trimethyl(1,2-dihydroquinolyl))ethyl]azolidine-2,5-dione
304868-03-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/37077036 [DBID]
BAS 00655689 [DBID]
BIM-0026950.P001 [DBID]
CBMicro_026937 [DBID]
ZINC00107637 [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: 571.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 275.4±22.5 °C
    Index of Refraction: 1.576
    Molar Refractivity: 85.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.57
    ACD/LogD (pH 5.5): 2.21
    ACD/BCF (pH 5.5): 28.10
    ACD/KOC (pH 5.5): 379.01
    ACD/LogD (pH 7.4): 2.21
    ACD/BCF (pH 7.4): 28.10
    ACD/KOC (pH 7.4): 379.02
    Polar Surface Area: 58 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 257.1±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-011  (Modified Grain method)
    Subcooled liquid VP: 4.6E-009 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):  461.4
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1122.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.797E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -10.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6251
   Biowin2 (Non-Linear Model)     :   0.3873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2425  (months      )
   Biowin4 (Primary Survey Model) :   3.4491  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1062
   Biowin6 (MITI Non-Linear Model):   0.0233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9740
 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):  6.13E-007 Pa (4.6E-009 mm Hg)
  Log Koa (Koawin est  ): 11.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.89 
       Octanol/air (Koa) model:  0.163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.929 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.4130 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.066 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5286
      Log Koc:  3.723 

 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 = 0.520 (BCF = 3.308)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.391E+008  hours   (3.08E+007 days)
    Half-Life from Model Lake : 8.063E+009  hours   (3.36E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.00335         1.04         1000       
   Water     33.3            1.44e+003    1000       
   Soil      66.6            2.88e+003    1000       
   Sediment  0.0897          1.3e+004     0          
     Persistence Time: 1.48e+003 hr

    Click to predict properties on the Chemicalize site


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