ChemSpider 2D Image | 6-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-N-(2-furylmethyl)hexanamide | C23H22N2O4

6-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-N-(2-furylmethyl)hexanamide

  • Molecular FormulaC23H22N2O4
  • Average mass390.432 Da
  • Monoisotopic mass390.157959 Da
  • ChemSpider ID2896888

More details:

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

1H-Benz[de]isoquinoline-2(3H)-hexanamide, N-(2-furanylmethyl)-1,3-dioxo- [ACD/Index Name]
6-(1,3-Dioxo-1H-benzo[de]isochinolin-2(3H)-yl)-N-(2-furylmethyl)hexanamid [German] [ACD/IUPAC Name]
6-(1,3-Dioxo-1H-benzo[de]isoquinoléin-2(3H)-yl)-N-(2-furylméthyl)hexanamide [French] [ACD/IUPAC Name]
6-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-N-(2-furylmethyl)hexanamide [ACD/IUPAC Name]
496029-11-9 [RN]
6-(1,3-diketobenzo[de]isoquinolin-2-yl)-N-(2-furfuryl)hexanamide
6-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-hexanoic acid (furan-2-ylmethyl)-amide
6-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-N-(furan-2-ylmethyl)hexanamide
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)hexanamide

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

ZINC04952712 [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: 650.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.8±3.0 kJ/mol
    Flash Point: 347.0±28.7 °C
    Index of Refraction: 1.626
    Molar Refractivity: 108.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.93
    ACD/LogD (pH 5.5): 3.07
    ACD/BCF (pH 5.5): 127.82
    ACD/KOC (pH 5.5): 1120.74
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 127.82
    ACD/KOC (pH 7.4): 1120.74
    Polar Surface Area: 80 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 55.8±3.0 dyne/cm
    Molar Volume: 306.2±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.33E-016  (Modified Grain method)
    Subcooled liquid VP: 8.99E-013 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):  0.1823
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33965 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.629E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -14.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.846
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7718
   Biowin2 (Non-Linear Model)     :   0.5389
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2821  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4899  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0574
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4680
 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):  1.2E-010 Pa (8.99E-013 mm Hg)
  Log Koa (Koawin est  ): 17.846
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5E+004 
       Octanol/air (Koa) model:  1.72E+005 
   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 = 146.1436 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.878 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    :  4.858E+004
      Log Koc:  4.686 

 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 = 2.162 (BCF = 145.2)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.322E+012  hours   (2.634E+011 days)
    Half-Life from Model Lake : 6.896E+013  hours   (2.874E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.00276         1.76         1000       
   Water     11.5            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.41            8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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