ChemSpider 2D Image | N-Dibenzofuran-3-yl-N-(1,3-dioxo-1,3-dihydro-isoindol-2-ylmethyl)-acetamide | C23H16N2O4

N-Dibenzofuran-3-yl-N-(1,3-dioxo-1,3-dihydro-isoindol-2-ylmethyl)-acetamide

  • Molecular FormulaC23H16N2O4
  • Average mass384.384 Da
  • Monoisotopic mass384.110992 Da
  • ChemSpider ID1744067

More details:

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

Acetamide, N-3-dibenzofuranyl-N-[(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl]- [ACD/Index Name]
N-(Dibenzo[b,d]furan-3-yl)-N-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]acetamid [German] [ACD/IUPAC Name]
N-(Dibenzo[b,d]furan-3-yl)-N-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]acetamide [ACD/IUPAC Name]
N-(Dibenzo[b,d]furan-3-yl)-N-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)méthyl]acétamide [French] [ACD/IUPAC Name]
N-Dibenzofuran-3-yl-N-(1,3-dioxo-1,3-dihydro-isoindol-2-ylmethyl)-acetamide
299417-66-6 [RN]
N-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-N-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}acetamide
N-[(1,3-dioxobenzo[c]azolidin-2-yl)methyl]-N-dibenzo[b,d]furan-3-ylacetamide
N-dibenzo[b,d]furan-3-yl-N-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]acetamide
N-dibenzofuran-3-yl-N-[(1,3-dioxoisoindol-2-yl)methyl]acetamide

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

MLS000589865 [DBID]
SMR000217113 [DBID]
ZINC03216104 [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: 582.3±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.1±3.0 kJ/mol
    Flash Point: 306.0±24.6 °C
    Index of Refraction: 1.737
    Molar Refractivity: 108.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.01
    ACD/LogD (pH 5.5): 3.82
    ACD/BCF (pH 5.5): 471.95
    ACD/KOC (pH 5.5): 2854.81
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 471.95
    ACD/KOC (pH 7.4): 2854.82
    Polar Surface Area: 71 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 68.8±3.0 dyne/cm
    Molar Volume: 270.7±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.64E-015  (Modified Grain method)
    Subcooled liquid VP: 3.34E-012 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):  0.2224
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20638 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.29E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.055E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -11.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9066
   Biowin2 (Non-Linear Model)     :   0.9234
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2374  (months      )
   Biowin4 (Primary Survey Model) :   3.5757  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0307
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6571
 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):  4.45E-010 Pa (3.34E-012 mm Hg)
  Log Koa (Koawin est  ): 15.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.74E+003 
       Octanol/air (Koa) model:  295 
   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 =  57.4510 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.234 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7128
      Log Koc:  3.853 

 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 = 2.118 (BCF = 131.2)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  9.29E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.236E+010  hours   (5.148E+008 days)
    Half-Life from Model Lake : 1.348E+011  hours   (5.616E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       0.0679          4.47         1000       
   Water     11.8            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  1.52            1.3e+004     0          
     Persistence Time: 2.02e+003 hr

    Click to predict properties on the Chemicalize site


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