ChemSpider 2D Image | 1-[2-(2-Furyl)-6-methyl-1,2,3,4-tetrahydro-4-quinolinyl]-2-pyrrolidinone | C18H20N2O2

1-[2-(2-Furyl)-6-methyl-1,2,3,4-tetrahydro-4-quinolinyl]-2-pyrrolidinone

  • Molecular FormulaC18H20N2O2
  • Average mass296.364 Da
  • Monoisotopic mass296.152466 Da
  • ChemSpider ID2220388

More details:

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

1-(2-(furan-2-yl)-6-methyl-1,2,3,4-tetrahydroquinolin-4-yl)pyrrolidin-2-one
1-[2-(2-Furyl)-6-methyl-1,2,3,4-tetrahydro-4-chinolinyl]-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-[2-(2-Furyl)-6-méthyl-1,2,3,4-tétrahydro-4-quinoléinyl]-2-pyrrolidinone [French] [ACD/IUPAC Name]
1-[2-(2-Furyl)-6-methyl-1,2,3,4-tetrahydro-4-quinolinyl]-2-pyrrolidinone [ACD/IUPAC Name]
1-[2-(2-Furyl)-6-methyl-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
1-[2-(furan-2-yl)-6-methyl-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
2-Pyrrolidinone, 1-[2-(2-furanyl)-1,2,3,4-tetrahydro-6-methyl-4-quinolinyl]- [ACD/Index Name]
626218-11-9 [RN]
1-(2-(2-furyl)-6-methyl-4-1,2,3,4-tetrahydroquinolyl)pyrrolidin-2-one
1-(2-Furan-2-yl-6-methyl-1,2,3,4-tetrahydro-quinolin-4-yl)-pyrrolidin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-760/42092589 [DBID]
BAS 06743794 [DBID]
ChemDiv3_006107 [DBID]
MFCD03856665 [DBID]
MLS000063165 [DBID]
MLS000115002 [DBID]
SMR000074650 [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: 490.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.7±3.0 kJ/mol
    Flash Point: 250.7±28.7 °C
    Index of Refraction: 1.596
    Molar Refractivity: 83.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.76
    ACD/LogD (pH 5.5): 2.42
    ACD/BCF (pH 5.5): 40.24
    ACD/KOC (pH 5.5): 488.43
    ACD/LogD (pH 7.4): 2.42
    ACD/BCF (pH 7.4): 40.69
    ACD/KOC (pH 7.4): 493.98
    Polar Surface Area: 45 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 245.5±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.97E-009  (Modified Grain method)
    Subcooled liquid VP: 4.31E-007 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):  53.58
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  161.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.801E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -11.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6375
   Biowin2 (Non-Linear Model)     :   0.5403
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2802  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4487  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0505
   Biowin6 (MITI Non-Linear Model):   0.0204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3678
 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):  5.75E-005 Pa (4.31E-007 mm Hg)
  Log Koa (Koawin est  ): 14.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0522 
       Octanol/air (Koa) model:  36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.653 
       Mackay model           :  0.807 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.9698 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.73 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.306E+004
      Log Koc:  4.363 

 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 = 1.447 (BCF = 27.99)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.786E+009  hours   (4.077E+008 days)
    Half-Life from Model Lake : 1.068E+011  hours   (4.448E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       2.93e-006       1.2          1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.2             8.1e+003     0          
     Persistence Time: 1.74e+003 hr

    Click to predict properties on the Chemicalize site


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