ChemSpider 2D Image | Methyl 5,6-dimethoxy-3-[(3,4,5-trimethoxybenzoyl)amino]-1H-indole-2-carboxylate | C22H24N2O8

Methyl 5,6-dimethoxy-3-[(3,4,5-trimethoxybenzoyl)amino]-1H-indole-2-carboxylate

  • Molecular FormulaC22H24N2O8
  • Average mass444.435 Da
  • Monoisotopic mass444.153259 Da
  • ChemSpider ID1390755

More details:

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

1H-Indole-2-carboxylic acid, 5,6-dimethoxy-3-[(3,4,5-trimethoxybenzoyl)amino]-, methyl ester [ACD/Index Name]
5,6-Diméthoxy-3-[(3,4,5-triméthoxybenzoyl)amino]-1H-indole-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5,6-dimethoxy-3-[(3,4,5-trimethoxybenzoyl)amino]-1H-indole-2-carboxylate [ACD/IUPAC Name]
384362-51-0 [RN]
methyl 5,6-dimethoxy-3-(3,4,5-trimethoxybenzamido)-1H-indole-2-carboxylate

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

ZINC02106786 [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: 582.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.1±3.0 kJ/mol
    Flash Point: 306.0±30.1 °C
    Index of Refraction: 1.616
    Molar Refractivity: 118.3±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 2.75
    ACD/BCF (pH 5.5): 72.25
    ACD/KOC (pH 5.5): 744.92
    ACD/LogD (pH 7.4): 2.75
    ACD/BCF (pH 7.4): 72.29
    ACD/KOC (pH 7.4): 745.32
    Polar Surface Area: 117 Å2
    Polarizability: 46.9±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 338.6±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-014  (Modified Grain method)
    Subcooled liquid VP: 1.29E-011 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):  51.44
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8387 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.38E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.740E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -19.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5798
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0124  (months      )
   Biowin4 (Primary Survey Model) :   4.0265  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8718
   Biowin6 (MITI Non-Linear Model):   0.5591
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4710
 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):  1.72E-009 Pa (1.29E-011 mm Hg)
  Log Koa (Koawin est  ): 21.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E+003 
       Octanol/air (Koa) model:  3.6E+008 
   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 = 290.8345 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.479 Min
   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    :  1.055E+005
      Log Koc:  5.023 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.650 (BCF = 4.464)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  9.38E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.316E+018  hours   (5.483E+016 days)
    Half-Life from Model Lake : 1.436E+019  hours   (5.981E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       1.01e-009       0.883        1000       
   Water     28.9            1.44e+003    1000       
   Soil      71              2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.67e+003 hr

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