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Search term: MF = 'C_{26}H_{24}N_{2}O_{6}'
ChemSpider 2D Image | N-{2-Methyl-4-[(3,4,5-trimethoxybenzoyl)amino]phenyl}-1-benzofuran-2-carboxamide | C26H24N2O6

N-{2-Methyl-4-[(3,4,5-trimethoxybenzoyl)amino]phenyl}-1-benzofuran-2-carboxamide

  • Molecular FormulaC26H24N2O6
  • Average mass460.479 Da
  • Monoisotopic mass460.163422 Da
  • ChemSpider ID1054309

More details:

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

2-Benzofurancarboxamide, N-[2-methyl-4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]- [ACD/Index Name]
N-{2-Methyl-4-[(3,4,5-trimethoxybenzoyl)amino]phenyl}-1-benzofuran-2-carboxamid [German] [ACD/IUPAC Name]
N-{2-Methyl-4-[(3,4,5-trimethoxybenzoyl)amino]phenyl}-1-benzofuran-2-carboxamide [ACD/IUPAC Name]
N-{2-Méthyl-4-[(3,4,5-triméthoxybenzoyl)amino]phényl}-1-benzofurane-2-carboxamide [French] [ACD/IUPAC Name]
832107-16-1 [RN]
AC1LO0AI
AGN-PC-0K2NWO
AKOS000449139
AP-970/43376152
Benzofuran-2-carboxylic acid [2-methyl-4-(3,4,5-trimethoxy-benzoylamino)-phenyl]-amide
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 519.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 267.9±30.1 °C
    Index of Refraction: 1.662
    Molar Refractivity: 130.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 3.31
    ACD/BCF (pH 5.5): 192.85
    ACD/KOC (pH 5.5): 1504.33
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 192.89
    ACD/KOC (pH 7.4): 1504.61
    Polar Surface Area: 99 Å2
    Polarizability: 51.7±0.5 10-24cm3
    Surface Tension: 53.3±3.0 dyne/cm
    Molar Volume: 352.4±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  703.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.97E-017  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  2.368
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00098745 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.77E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.295E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -15.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.599
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3990
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8239  (months      )
   Biowin4 (Primary Survey Model) :   3.7571  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3060
   Biowin6 (MITI Non-Linear Model):   0.0304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3304
 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):  1.76E-011 Pa (1.32E-013 mm Hg)
  Log Koa (Koawin est  ): 18.599
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E+005 
       Octanol/air (Koa) model:  9.75E+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 = 140.0527 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.916 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    :  7.842E+004
      Log Koc:  4.894 

 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 = 1.764 (BCF = 58.05)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  9.77E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.286E+014  hours   (5.358E+012 days)
    Half-Life from Model Lake : 1.403E+015  hours   (5.845E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.000763        1.83         1000       
   Water     10              1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.406           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

    Click to predict properties on the Chemicalize site


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