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

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

  • Molecular FormulaC21H22N2O2
  • Average mass334.412 Da
  • Monoisotopic mass334.168121 Da
  • ChemSpider ID2235787

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

2-Pyrrolidinone, 4-[(3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-1-(4-methylphenyl)- [ACD/Index Name]
4-(3,4-Dihydro-2(1H)-isochinolinylcarbonyl)-1-(4-methylphenyl)-2-pyrrolidinon [German] [ACD/IUPAC Name]
4-(3,4-Dihydro-2(1H)-isoquinoléinylcarbonyl)-1-(4-méthylphényl)-2-pyrrolidinone [French] [ACD/IUPAC Name]
4-(3,4-Dihydro-2(1H)-isoquinolinylcarbonyl)-1-(4-methylphenyl)-2-pyrrolidinone [ACD/IUPAC Name]
1-(4-methylphenyl)-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)pyrrolidin-2-one
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-methylphenyl)pyrrolidin-2-one
4-(3,4-Dihydro-1H-isoquinoline-2-carbonyl)-1-p-tolyl-pyrrolidin-2-one
4-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-1-(4-methylphenyl)pyrrolidin-2-one
825597-71-5 [RN]
isoquinoline, 1,2,3,4-tetrahydro-2-[[1-(4-methylphenyl)-5-oxo-3-pyrrolidinyl]carbonyl]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000050829 [DBID]
SMR000078497 [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: 627.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.9±3.0 kJ/mol
    Flash Point: 305.3±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: 3.09
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 333.85
    ACD/KOC (pH 5.5): 2228.26
    ACD/LogD (pH 7.4): 3.62
    ACD/BCF (pH 7.4): 333.85
    ACD/KOC (pH 7.4): 2228.26
    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) =  2.60

 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):  45.87
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.153 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.151E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -9.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.418
      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)    :   0.0379
   Biowin6 (MITI Non-Linear Model):   0.0228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8846
 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  ): 12.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63 
       Octanol/air (Koa) model:  0.643 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.7217 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.080 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    :  1.962E+004
      Log Koc:  4.293 

 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 = 1.305 (BCF = 20.2)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.878E+008  hours   (1.199E+007 days)
    Half-Life from Model Lake :  3.14E+009  hours   (1.308E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       0.0019          4.16         1000       
   Water     13.7            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  0.142           1.3e+004     0          
     Persistence Time: 2.42e+003 hr

    Click to predict properties on the Chemicalize site


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