ChemSpider 2D Image | N-(2-Furylmethyl)-3-nitro-N-[(2-oxo-1,2-dihydro-3-quinolinyl)methyl]benzamide | C22H17N3O5

N-(2-Furylmethyl)-3-nitro-N-[(2-oxo-1,2-dihydro-3-quinolinyl)methyl]benzamide

  • Molecular FormulaC22H17N3O5
  • Average mass403.388 Da
  • Monoisotopic mass403.116821 Da
  • ChemSpider ID1489587

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

Benzamide, N-[(1,2-dihydro-2-oxo-3-quinolinyl)methyl]-N-(2-furanylmethyl)-3-nitro- [ACD/Index Name]
N-(2-Furylmethyl)-3-nitro-N-[(2-oxo-1,2-dihydro-3-chinolinyl)methyl]benzamid [German] [ACD/IUPAC Name]
N-(2-Furylméthyl)-3-nitro-N-[(2-oxo-1,2-dihydro-3-quinoléinyl)méthyl]benzamide [French] [ACD/IUPAC Name]
N-(2-Furylmethyl)-3-nitro-N-[(2-oxo-1,2-dihydro-3-quinolinyl)methyl]benzamide [ACD/IUPAC Name]
N-(2-Furylmethyl)-3-nitro-N-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]benzamide
896673-65-7 [RN]
AC1LZC35
AKOS003657754
AKOS005509016
MCULE-5521577978
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02332643 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 680.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.9±3.0 kJ/mol
    Flash Point: 365.5±31.5 °C
    Index of Refraction: 1.646
    Molar Refractivity: 107.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.78
    ACD/LogD (pH 5.5): 2.83
    ACD/BCF (pH 5.5): 82.70
    ACD/KOC (pH 5.5): 820.65
    ACD/LogD (pH 7.4): 2.83
    ACD/BCF (pH 7.4): 82.69
    ACD/KOC (pH 7.4): 820.55
    Polar Surface Area: 108 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 59.2±3.0 dyne/cm
    Molar Volume: 296.2±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-014  (Modified Grain method)
    Subcooled liquid VP: 1.47E-011 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):  6.384
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0831 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.57E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.345E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -14.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6708
   Biowin2 (Non-Linear Model)     :   0.5385
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0297  (months      )
   Biowin4 (Primary Survey Model) :   3.5682  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3320
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6183
 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):  1.96E-009 Pa (1.47E-011 mm Hg)
  Log Koa (Koawin est  ): 17.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E+003 
       Octanol/air (Koa) model:  3.62E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.0375 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.661 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.669E+004
      Log Koc:  4.669 

 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 = 1.347 (BCF = 22.22)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  7.57E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.553E+013  hours   (6.473E+011 days)
    Half-Life from Model Lake : 1.695E+014  hours   (7.061E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       4.78e-005       0.799        1000       
   Water     13              1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  0.153           1.3e+004     0          
     Persistence Time: 2.49e+003 hr

    Click to predict properties on the Chemicalize site


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