ChemSpider 2D Image | Methyl 2-{[(5-ethoxy-2-methyl-1-benzofuran-3-yl)carbonyl]amino}-4,5-dimethoxybenzoate | C22H23NO7

Methyl 2-{[(5-ethoxy-2-methyl-1-benzofuran-3-yl)carbonyl]amino}-4,5-dimethoxybenzoate

  • Molecular FormulaC22H23NO7
  • Average mass413.421 Da
  • Monoisotopic mass413.147461 Da
  • ChemSpider ID21081999

More details:

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

2-{[(5-Éthoxy-2-méthyl-1-benzofuran-3-yl)carbonyl]amino}-4,5-diméthoxybenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[(5-ethoxy-2-methyl-3-benzofuranyl)carbonyl]amino]-4,5-dimethoxy-, methyl ester [ACD/Index Name]
Methyl 2-{[(5-ethoxy-2-methyl-1-benzofuran-3-yl)carbonyl]amino}-4,5-dimethoxybenzoate [ACD/IUPAC Name]
Methyl-2-{[(5-ethoxy-2-methyl-1-benzofuran-3-yl)carbonyl]amino}-4,5-dimethoxybenzoat [German] [ACD/IUPAC Name]
2-[(5-Ethoxy-2-methyl-benzofuran-3-carbonyl)-amino]-4,5-dimethoxy-benzoic acid methyl ester
929428-64-8 [RN]
methyl 2-(5-ethoxy-2-methylbenzofuran-3-carboxamido)-4,5-dimethoxybenzoate
methyl 2-[(5-ethoxy-2-methyl-1-benzofuran-3-carbonyl)amino]-4,5-dimethoxybenzoate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 512.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.4±3.0 kJ/mol
    Flash Point: 263.8±30.1 °C
    Index of Refraction: 1.600
    Molar Refractivity: 112.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.22
    ACD/LogD (pH 5.5): 3.95
    ACD/BCF (pH 5.5): 593.47
    ACD/KOC (pH 5.5): 3363.59
    ACD/LogD (pH 7.4): 3.95
    ACD/BCF (pH 7.4): 593.39
    ACD/KOC (pH 7.4): 3363.09
    Polar Surface Area: 96 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 327.9±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-012  (Modified Grain method)
    Subcooled liquid VP: 3.76E-010 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):  0.278
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21128 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.896E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -14.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3855
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1223  (months      )
   Biowin4 (Primary Survey Model) :   3.8485  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6718
   Biowin6 (MITI Non-Linear Model):   0.3331
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1671
 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):  5.01E-008 Pa (3.76E-010 mm Hg)
  Log Koa (Koawin est  ): 18.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  59.8 
       Octanol/air (Koa) model:  1.12E+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 = 173.9943 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.738 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    :  5269
      Log Koc:  3.722 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.495E-002  L/mol-sec
  Kb Half-Life at pH 8:     107.024  days   
  Kb Half-Life at pH 7:       2.930  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.869 (BCF = 739.9)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.109E+012  hours   (2.129E+011 days)
    Half-Life from Model Lake : 5.574E+013  hours   (2.322E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       3.92e-006       1.48         1000       
   Water     7.34            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  10              1.3e+004     0          
     Persistence Time: 3.18e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement