ChemSpider 2D Image | N-(2-Furylmethyl)-2,2-dimethyl-N-[(8-methyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]propanamide | C21H24N2O3

N-(2-Furylmethyl)-2,2-dimethyl-N-[(8-methyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]propanamide

  • Molecular FormulaC21H24N2O3
  • Average mass352.427 Da
  • Monoisotopic mass352.178680 Da
  • ChemSpider ID1499595

More details:

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

N-(2-Furylmethyl)-2,2-dimethyl-N-[(8-methyl-2-oxo-1,2-dihydro-3-chinolinyl)methyl]propanamid [German] [ACD/IUPAC Name]
N-(2-Furylméthyl)-2,2-diméthyl-N-[(8-méthyl-2-oxo-1,2-dihydro-3-quinoléinyl)méthyl]propanamide [French] [ACD/IUPAC Name]
N-(2-Furylmethyl)-2,2-dimethyl-N-[(8-methyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]propanamide [ACD/IUPAC Name]
N-(2-Furylmethyl)-2,2-dimethyl-N-[(8-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]propanamide
Propanamide, N-[(1,2-dihydro-8-methyl-2-oxo-3-quinolinyl)methyl]-N-(2-furanylmethyl)-2,2-dimethyl- [ACD/Index Name]
838877-10-4 [RN]
N-(2-furylmethyl)-N-[(2-hydroxy-8-methyl-3-quinolinyl)methyl]-2,2-dimethylpropanamide
N-(furan-2-ylmethyl)-2,2-dimethyl-N-[(8-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]propanamide
N-(furan-2-ylmethyl)-2,2-dimethyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]propanamide
N-(furan-2-ylmethyl)-N-[(2-hydroxy-8-methylquinolin-3-yl)methyl]-2,2-dimethylpropanamide

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

BAS 11142357 [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: 549.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±3.0 kJ/mol
    Flash Point: 285.9±30.1 °C
    Index of Refraction: 1.566
    Molar Refractivity: 99.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 3.81
    ACD/BCF (pH 5.5): 460.79
    ACD/KOC (pH 5.5): 2806.32
    ACD/LogD (pH 7.4): 3.81
    ACD/BCF (pH 7.4): 460.73
    ACD/KOC (pH 7.4): 2805.94
    Polar Surface Area: 63 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 44.3±3.0 dyne/cm
    Molar Volume: 304.4±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-011  (Modified Grain method)
    Subcooled liquid VP: 3.89E-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):  5.718
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.922 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.076E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -10.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8708
   Biowin2 (Non-Linear Model)     :   0.9038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0249  (months      )
   Biowin4 (Primary Survey Model) :   3.5281  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0764
   Biowin6 (MITI Non-Linear Model):   0.0170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8718
 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):  5.19E-007 Pa (3.89E-009 mm Hg)
  Log Koa (Koawin est  ): 14.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.78 
       Octanol/air (Koa) model:  83.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.6006 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.096E+004
      Log Koc:  4.491 

 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 = 2.023 (BCF = 105.4)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.397E+009  hours   (1.832E+008 days)
    Half-Life from Model Lake : 4.796E+010  hours   (1.998E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       0.000407        0.773        1000       
   Water     9.22            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.878           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


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