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ChemSpider 2D Image | N-[1-(2-Furoyl)-2-methyl-1,2,3,4-tetrahydro-4-quinolinyl]-N-phenyl-2-furamide | C26H22N2O4

N-[1-(2-Furoyl)-2-methyl-1,2,3,4-tetrahydro-4-quinolinyl]-N-phenyl-2-furamide

  • Molecular FormulaC26H22N2O4
  • Average mass426.464 Da
  • Monoisotopic mass426.157959 Da
  • ChemSpider ID2144803

More details:

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

2-Furancarboxamide, N-[1-(2-furanylcarbonyl)-1,2,3,4-tetrahydro-2-methyl-4-quinolinyl]-N-phenyl- [ACD/Index Name]
Furan-2-carboxylic acid [1-(furan-2-carbonyl)-2-methyl-1,2,3,4-tetrahydro-quinolin-4-yl]-phenyl-amide
N-[1-(2-Furoyl)-2-methyl-1,2,3,4-tetrahydro-4-chinolinyl]-N-phenyl-2-furamid [German] [ACD/IUPAC Name]
N-[1-(2-Furoyl)-2-méthyl-1,2,3,4-tétrahydro-4-quinoléinyl]-N-phényl-2-furamide [French] [ACD/IUPAC Name]
N-[1-(2-Furoyl)-2-methyl-1,2,3,4-tetrahydro-4-quinolinyl]-N-phenyl-2-furamide [ACD/IUPAC Name]
N-[1-(2-Furoyl)-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-phenyl-2-furamide
2-furyl-N-[1-(2-furylcarbonyl)-2-methyl(4-1,2,3,4-tetrahydroquinolyl)]-N-benzamide
330830-24-5 [RN]
N-[1-(2-furoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenyl-2-furamide
N-[1-(FURAN-2-CARBONYL)-2-METHYL-3,4-DIHYDRO-2H-QUINOLIN-4-YL]-N-PHENYLFURAN-2-CARBOXAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00916290 [DBID]
BIM-0034474.P001 [DBID]
CBMicro_034302 [DBID]
EU-0011611 [DBID]
MLS000529627 [DBID]
SMR000122102 [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: 585.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.4±3.0 kJ/mol
    Flash Point: 307.8±30.1 °C
    Index of Refraction: 1.640
    Molar Refractivity: 119.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.74
    ACD/LogD (pH 5.5): 3.01
    ACD/BCF (pH 5.5): 114.81
    ACD/KOC (pH 5.5): 1037.86
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 114.81
    ACD/KOC (pH 7.4): 1037.87
    Polar Surface Area: 67 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 332.8±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.89E-013  (Modified Grain method)
    Subcooled liquid VP: 2.7E-010 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):  1.352
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.050737 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.105E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -9.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0929
   Biowin2 (Non-Linear Model)     :   0.9842
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1703  (months      )
   Biowin4 (Primary Survey Model) :   3.6482  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1573
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6400
 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):  3.6E-008 Pa (2.7E-010 mm Hg)
  Log Koa (Koawin est  ): 13.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  83.3 
       Octanol/air (Koa) model:  2.87 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.3443 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.049 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.297E+005
      Log Koc:  5.518 

 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 = 2.176 (BCF = 150.1)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.051E+008  hours   (4.381E+006 days)
    Half-Life from Model Lake : 1.147E+009  hours   (4.779E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       0.0445          2.1          1000       
   Water     12.7            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  1.99            1.3e+004     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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