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Search term: MF = 'C_{28}H_{24}N_{2}O_{4}'
ChemSpider 2D Image | 3-{[(4,6-Dimethyl-1-benzofuran-3-yl)acetyl]amino}-N-(3-methylphenyl)-1-benzofuran-2-carboxamide | C28H24N2O4

3-{[(4,6-Dimethyl-1-benzofuran-3-yl)acetyl]amino}-N-(3-methylphenyl)-1-benzofuran-2-carboxamide

  • Molecular FormulaC28H24N2O4
  • Average mass452.501 Da
  • Monoisotopic mass452.173615 Da
  • ChemSpider ID11955528

More details:

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

3-{[(4,6-Dimethyl-1-benzofuran-3-yl)acetyl]amino}-N-(3-methylphenyl)-1-benzofuran-2-carboxamid [German] [ACD/IUPAC Name]
3-{[(4,6-Dimethyl-1-benzofuran-3-yl)acetyl]amino}-N-(3-methylphenyl)-1-benzofuran-2-carboxamide [ACD/IUPAC Name]
3-{[2-(4,6-Diméthyl-1-benzofuran-3-yl)acétyl]amino}-N-(3-méthylphényl)-1-benzofurane-2-carboxamide [French] [ACD/IUPAC Name]
3-Benzofuranacetamide, 4,6-dimethyl-N-[2-[[(3-methylphenyl)amino]carbonyl]-3-benzofuranyl]- [ACD/Index Name]
2-(4,6-dimethylbenzo[b]furan-3-yl)-N-{2-[N-(3-methylphenyl)carbamoyl]benzo[b]furan-3-yl}acetamide
3-[[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]amino]-N-(3-methylphenyl)-1-benzofuran-2-carboxamide
3-[2-(4,6-dimethyl-1-benzofuran-3-yl)acetamido]-N-(3-methylphenyl)-1-benzofuran-2-carboxamide
879947-11-2 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 626.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.7±3.0 kJ/mol
    Flash Point: 332.4±31.5 °C
    Index of Refraction: 1.708
    Molar Refractivity: 134.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.05
    ACD/LogD (pH 5.5): 5.67
    ACD/BCF (pH 5.5): 11966.34
    ACD/KOC (pH 5.5): 28879.71
    ACD/LogD (pH 7.4): 5.67
    ACD/BCF (pH 7.4): 11966.12
    ACD/KOC (pH 7.4): 28879.17
    Polar Surface Area: 84 Å2
    Polarizability: 53.3±0.5 10-24cm3
    Surface Tension: 58.0±3.0 dyne/cm
    Molar Volume: 344.7±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) =  6.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  718.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-017  (Modified Grain method)
    Subcooled liquid VP: 5.36E-014 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):  0.0004647
       log Kow used: 6.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00016604 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.818E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.30  (KowWin est)
  Log Kaw used:  -13.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1711
   Biowin2 (Non-Linear Model)     :   0.9863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7914  (months      )
   Biowin4 (Primary Survey Model) :   3.3316  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2217
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5865
 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):  7.15E-012 Pa (5.36E-014 mm Hg)
  Log Koa (Koawin est  ): 19.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.2E+005 
       Octanol/air (Koa) model:  5.26E+006 
   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 = 233.5231 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.550 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    :  3.526E+006
      Log Koc:  6.547 

 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 = 4.151 (BCF = 1.416e+004)
       log Kow used: 6.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.463E+011  hours   (2.276E+010 days)
    Half-Life from Model Lake : 5.959E+012  hours   (2.483E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.09  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.31  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       0.0113          1.1          1000       
   Water     2.23            1.44e+003    1000       
   Soil      35              2.88e+003    1000       
   Sediment  62.8            1.3e+004     0          
     Persistence Time: 4.25e+003 hr

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