ChemSpider 2D Image | 1-[2-(4-Anilino-2-methyl-3,4-dihydro-1(2H)-quinolinyl)-2-oxoethyl]-2,5-pyrrolidinedione | C22H23N3O3

1-[2-(4-Anilino-2-methyl-3,4-dihydro-1(2H)-quinolinyl)-2-oxoethyl]-2,5-pyrrolidinedione

  • Molecular FormulaC22H23N3O3
  • Average mass377.436 Da
  • Monoisotopic mass377.173950 Da
  • ChemSpider ID499576

More details:

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

1-[2-(4-Anilino-2-methyl-3,4-dihydro-1(2H)-chinolinyl)-2-oxoethyl]-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-[2-(4-Anilino-2-méthyl-3,4-dihydro-1(2H)-quinoléinyl)-2-oxoéthyl]-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1-[2-(4-Anilino-2-methyl-3,4-dihydro-1(2H)-quinolinyl)-2-oxoethyl]-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-[2-(4-Anilino-2-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl]pyrrolidine-2,5-dione
2,5-Pyrrolidinedione, 1-[2-[3,4-dihydro-2-methyl-4-(phenylamino)-1(2H)-quinolinyl]-2-oxoethyl]- [ACD/Index Name]
1-[2-(2-Methyl-4-phenylamino-3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-pyrrolidine-2,5-dione
1-[2-(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
1-{2-[2-methyl-4-(phenylamino)(1,2,3,4-tetrahydroquinolyl)]-2-oxoethyl}azolidine-2,5-dione
1-{2-[2-methyl-4-(phenylamino)-1,2,3,4-tetrahydroquinolin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
1-{2-[2-methyl-4-(phenylamino)-3,4-dihydroquinolin-1(2H)-yl]-2-oxoethyl}pyrrolidine-2,5-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/37077044 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 670.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.5±3.0 kJ/mol
Flash Point: 359.2±31.5 °C
Index of Refraction: 1.641
Molar Refractivity: 105.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.51
ACD/KOC (pH 5.5): 400.50
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.91
ACD/KOC (pH 7.4): 405.72
Polar Surface Area: 70 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 292.3±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.54E-014  (Modified Grain method)
    Subcooled liquid VP: 2.92E-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):  386.5
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89.828 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.27E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.404E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -14.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6723
   Biowin2 (Non-Linear Model)     :   0.5578
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1979  (months      )
   Biowin4 (Primary Survey Model) :   3.4051  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2562
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9914
 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):  3.89E-009 Pa (2.92E-011 mm Hg)
  Log Koa (Koawin est  ): 15.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  771 
       Octanol/air (Koa) model:  1.07E+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 = 112.5240 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.141 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.126E+005
      Log Koc:  5.052 

 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 = 0.236 (BCF = 1.721)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  9.27E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.227E+013  hours   (5.113E+011 days)
    Half-Life from Model Lake : 1.339E+014  hours   (5.578E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       5.24e-005       2.28         1000       
   Water     40.1            1.44e+003    1000       
   Soil      59.9            2.88e+003    1000       
   Sediment  0.0909          1.3e+004     0          
     Persistence Time: 1.36e+003 hr

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