ChemSpider 2D Image | Methyl 1-(3,4,5-trimethoxybenzoyl)-1H-indole-3-carboxylate | C20H19NO6

Methyl 1-(3,4,5-trimethoxybenzoyl)-1H-indole-3-carboxylate

  • Molecular FormulaC20H19NO6
  • Average mass369.368 Da
  • Monoisotopic mass369.121246 Da
  • ChemSpider ID923402

More details:

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

1-(3,4,5-Triméthoxybenzoyl)-1H-indole-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
1-(3,4,5-Trimethoxy-benzoyl)-1H-indole-3-carboxylic acid methyl ester
1H-Indole-3-carboxylic acid, 1-(3,4,5-trimethoxybenzoyl)-, methyl ester [ACD/Index Name]
Methyl 1-(3,4,5-trimethoxybenzoyl)-1H-indole-3-carboxylate [ACD/IUPAC Name]
Methyl-1-(3,4,5-trimethoxybenzoyl)-1H-indol-3-carboxylat [German] [ACD/IUPAC Name]
431933-77-6 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
methyl 1-(3,4,5-trimethoxybenzoyl)indole-3-carboxylate
methyl 1-[(3,4,5-trimethoxyphenyl)carbonyl]-1H-indole-3-carboxylate

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

BAS 06108196 [DBID]
ZINC00798383 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 498.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.6±3.0 kJ/mol
    Flash Point: 255.1±28.7 °C
    Index of Refraction: 1.571
    Molar Refractivity: 97.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 98.76
    ACD/KOC (pH 5.5): 931.82
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 98.76
    ACD/KOC (pH 7.4): 931.82
    Polar Surface Area: 76 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 41.7±7.0 dyne/cm
    Molar Volume: 296.8±7.0 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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-010  (Modified Grain method)
    Subcooled liquid VP: 5.89E-008 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):  16.89
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6667 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.029E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -11.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1416
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3487  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7751  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6018
   Biowin6 (MITI Non-Linear Model):   0.3090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5557
 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):  7.85E-006 Pa (5.89E-008 mm Hg)
  Log Koa (Koawin est  ): 14.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.382 
       Octanol/air (Koa) model:  42.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.932 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.6520 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.926 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5842
      Log Koc:  3.767 

 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 = 1.506 (BCF = 32.07)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.072E+010  hours   (4.465E+008 days)
    Half-Life from Model Lake : 1.169E+011  hours   (4.871E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       1.75e-005       1.85         1000       
   Water     13.4            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.23            8.1e+003     0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement