ChemSpider 2D Image | Methyl 4,5-dimethoxy-2-{[(3-methyl-1-benzofuran-2-yl)carbonyl]amino}benzoate | C20H19NO6

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

  • Molecular FormulaC20H19NO6
  • Average mass369.368 Da
  • Monoisotopic mass369.121246 Da
  • ChemSpider ID1047531

More details:






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

4,5-Diméthoxy-2-{[(3-méthyl-1-benzofuran-2-yl)carbonyl]amino}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4,5-dimethoxy-2-[[(3-methyl-2-benzofuranyl)carbonyl]amino]-, methyl ester [ACD/Index Name]
Methyl 4,5-dimethoxy-2-{[(3-methyl-1-benzofuran-2-yl)carbonyl]amino}benzoate [ACD/IUPAC Name]
Methyl-4,5-dimethoxy-2-{[(3-methyl-1-benzofuran-2-yl)carbonyl]amino}benzoat [German] [ACD/IUPAC Name]
4,5-dimethoxy-2-[(3-methylbenzofuran-2-carbonyl)amino]benzoic acid methyl ester
4,5-Dimethoxy-2-[(3-methyl-benzofuran-2-carbonyl)-amino]-benzoic acid methyl ester
717872-07-6 [RN]
cid_1247297
methyl 4,5-dimethoxy-2-(3-methylbenzofuran-2-carboxamido)benzoate
methyl 4,5-dimethoxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000051775 [DBID]
SMR000080757 [DBID]
ZINC01056143 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 472.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 239.6±28.7 °C
Index of Refraction: 1.620
Molar Refractivity: 100.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 697.87
ACD/KOC (pH 5.5): 3777.23
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 697.78
ACD/KOC (pH 7.4): 3776.76
Polar Surface Area: 87 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 287.4±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-011  (Modified Grain method)
    Subcooled liquid VP: 3.05E-009 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):  2.605
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3815 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.545E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -12.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2745
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2778  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8349  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5661
   Biowin6 (MITI Non-Linear Model):   0.2546
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3870
 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):  4.07E-007 Pa (3.05E-009 mm Hg)
  Log Koa (Koawin est  ): 16.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38 
       Octanol/air (Koa) model:  1.34E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.4303 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  912.8
      Log Koc:  2.960 

 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 = 2.238 (BCF = 173)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.802E+011  hours   (1.584E+010 days)
    Half-Life from Model Lake : 4.147E+012  hours   (1.728E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       9.6e-006        3.15         1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.73            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

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