ChemSpider 2D Image | N-[4-[(3,4-Dimethoxybenzoyl)amino]-2-methylphenyl]-2-benzofurancarboxamide | C25H22N2O5

N-[4-[(3,4-Dimethoxybenzoyl)amino]-2-methylphenyl]-2-benzofurancarboxamide

  • Molecular FormulaC25H22N2O5
  • Average mass430.453 Da
  • Monoisotopic mass430.152863 Da
  • ChemSpider ID2413080

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

2-Benzofurancarboxamide, N-[4-[(3,4-dimethoxybenzoyl)amino]-2-methylphenyl]- [ACD/Index Name]
876884-64-9 [RN]
N-[4-[(3,4-Dimethoxybenzoyl)amino]-2-methylphenyl]-2-benzofurancarboxamide
N-{4-[(3,4-Dimethoxybenzoyl)amino]-2-methylphenyl}-1-benzofuran-2-carboxamid [German] [ACD/IUPAC Name]
N-{4-[(3,4-Dimethoxybenzoyl)amino]-2-methylphenyl}-1-benzofuran-2-carboxamide [ACD/IUPAC Name]
N-{4-[(3,4-Diméthoxybenzoyl)amino]-2-méthylphényl}-1-benzofurane-2-carboxamide [French] [ACD/IUPAC Name]
AC1MKQAB
AGN-PC-0KPZRI
AKOS000474022
Benzofuran-2-carboxylic acid [4-(3,4-dimethoxy-benzoylamino)-2-methyl-phenyl]-amide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 11785731 [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: 488.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 249.2±28.7 °C
    Index of Refraction: 1.677
    Molar Refractivity: 123.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.29
    ACD/LogD (pH 5.5): 3.66
    ACD/BCF (pH 5.5): 354.24
    ACD/KOC (pH 5.5): 2324.68
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 354.33
    ACD/KOC (pH 7.4): 2325.24
    Polar Surface Area: 90 Å2
    Polarizability: 49.0±0.5 10-24cm3
    Surface Tension: 55.3±3.0 dyne/cm
    Molar Volume: 328.4±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.31E-016  (Modified Grain method)
    Subcooled liquid VP: 5.67E-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):  2.813
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0019616 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.069E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -14.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2814
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9484  (months      )
   Biowin4 (Primary Survey Model) :   3.7233  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2079
   Biowin6 (MITI Non-Linear Model):   0.0215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5243
 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):  7.56E-011 Pa (5.67E-013 mm Hg)
  Log Koa (Koawin est  ): 17.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.97E+004 
       Octanol/air (Koa) model:  7.78E+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 =  69.7108 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.841 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    :  2.455E+004
      Log Koc:  4.390 

 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 = 1.867 (BCF = 73.61)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.362E+012  hours   (3.068E+011 days)
    Half-Life from Model Lake : 8.031E+013  hours   (3.346E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       0.00272         3.68         1000       
   Water     9.7             1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.544           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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