ChemSpider 2D Image | 4-(3,4-Dihydro-1(2H)-quinolinylcarbonyl)-1-(4-methylphenyl)-2-pyrrolidinone | C21H22N2O2

4-(3,4-Dihydro-1(2H)-quinolinylcarbonyl)-1-(4-methylphenyl)-2-pyrrolidinone

  • Molecular FormulaC21H22N2O2
  • Average mass334.412 Da
  • Monoisotopic mass334.168121 Da
  • ChemSpider ID2235789

More details:

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

2-Pyrrolidinone, 4-[(3,4-dihydro-1(2H)-quinolinyl)carbonyl]-1-(4-methylphenyl)- [ACD/Index Name]
4-(3,4-Dihydro-1(2H)-chinolinylcarbonyl)-1-(4-methylphenyl)-2-pyrrolidinon [German] [ACD/IUPAC Name]
4-(3,4-Dihydro-1(2H)-quinoléinylcarbonyl)-1-(4-méthylphényl)-2-pyrrolidinone [French] [ACD/IUPAC Name]
4-(3,4-Dihydro-1(2H)-quinolinylcarbonyl)-1-(4-methylphenyl)-2-pyrrolidinone [ACD/IUPAC Name]
1-(4-methylphenyl)-4-(1,2,3,4-tetrahydroquinolylcarbonyl)pyrrolidin-2-one
4-(3,4-dihydro-2H-quinoline-1-carbonyl)-1-(4-methylphenyl)pyrrolidin-2-one
4-(3,4-Dihydro-2H-quinoline-1-carbonyl)-1-p-tolyl-pyrrolidin-2-one
4-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)-1-(4-methylphenyl)pyrrolidin-2-one
825597-73-7 [RN]
quinoline, 1,2,3,4-tetrahydro-1-[[1-(4-methylphenyl)-5-oxo-3-pyrrolidinyl]carbonyl]-

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

MLS000050831 [DBID]
SMR000078499 [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: 655.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.5±3.0 kJ/mol
    Flash Point: 324.1±23.9 °C
    Index of Refraction: 1.625
    Molar Refractivity: 96.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.75
    ACD/LogD (pH 5.5): 3.75
    ACD/BCF (pH 5.5): 416.73
    ACD/KOC (pH 5.5): 2611.48
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 416.76
    ACD/KOC (pH 7.4): 2611.65
    Polar Surface Area: 41 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 54.3±3.0 dyne/cm
    Molar Volume: 271.4±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-010  (Modified Grain method)
    Subcooled liquid VP: 1.38E-008 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):  31.26
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.651 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.689E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -8.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1180
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2020  (months      )
   Biowin4 (Primary Survey Model) :   3.6390  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1134
   Biowin6 (MITI Non-Linear Model):   0.0324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9973
 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):  1.84E-006 Pa (1.38E-008 mm Hg)
  Log Koa (Koawin est  ): 11.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63 
       Octanol/air (Koa) model:  0.0263 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.678 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.5298 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.398 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.666E+004
      Log Koc:  4.426 

 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 = 1.456 (BCF = 28.55)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.435E+006  hours   (3.098E+005 days)
    Half-Life from Model Lake : 8.111E+007  hours   (3.38E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       0.0433          4.8          1000       
   Water     13.5            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  0.215           1.3e+004     0          
     Persistence Time: 2.11e+003 hr

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