ChemSpider 2D Image | Ethyl 4-{[(3,4-dimethoxyphenyl)(2-methyl-1H-indol-3-yl)methyl]amino}benzoate | C27H28N2O4

Ethyl 4-{[(3,4-dimethoxyphenyl)(2-methyl-1H-indol-3-yl)methyl]amino}benzoate

  • Molecular FormulaC27H28N2O4
  • Average mass444.522 Da
  • Monoisotopic mass444.204895 Da
  • ChemSpider ID2673104

More details:

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

4-{[(3,4-Diméthoxyphényl)(2-méthyl-1H-indol-3-yl)méthyl]amino}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(3,4-dimethoxyphenyl)(2-methyl-1H-indol-3-yl)methyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-{[(3,4-dimethoxyphenyl)(2-methyl-1H-indol-3-yl)methyl]amino}benzoate [ACD/IUPAC Name]
Ethyl-4-{[(3,4-dimethoxyphenyl)(2-methyl-1H-indol-3-yl)methyl]amino}benzoat [German] [ACD/IUPAC Name]
526188-68-1 [RN]
ethyl 4-(((3,4-dimethoxyphenyl)(2-methyl-1H-indol-3-yl)methyl)amino)benzoate
ethyl 4-{[(3,4-dimethoxyphenyl)(2-methylindol-3-yl)methyl]amino}benzoate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 622.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.2±3.0 kJ/mol
Flash Point: 330.2±31.5 °C
Index of Refraction: 1.642
Molar Refractivity: 131.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 5.61
ACD/BCF (pH 5.5): 10720.80
ACD/KOC (pH 5.5): 26694.29
ACD/LogD (pH 7.4): 5.61
ACD/BCF (pH 7.4): 10721.44
ACD/KOC (pH 7.4): 26695.87
Polar Surface Area: 73 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 364.5±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.64E-013  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  0.02456
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00097134 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.581E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -14.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7948
   Biowin2 (Non-Linear Model)     :   0.9810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0310  (months      )
   Biowin4 (Primary Survey Model) :   3.4127  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1389
   Biowin6 (MITI Non-Linear Model):   0.0169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5150
 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):  2.6E-008 Pa (1.95E-010 mm Hg)
  Log Koa (Koawin est  ): 19.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  115 
       Octanol/air (Koa) model:  1.77E+007 
   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 = 279.4193 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.561 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    :  4.58E+005
      Log Koc:  5.661 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.642E-003  L/mol-sec
  Kb Half-Life at pH 8:       8.312  years  
  Kb Half-Life at pH 7:      83.117  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.644 (BCF = 4402)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.341E+012  hours   (3.475E+011 days)
    Half-Life from Model Lake : 9.099E+013  hours   (3.791E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              89.81  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.05  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       3.43e-006       0.919        1000       
   Water     3.5             1.44e+003    1000       
   Soil      57.6            2.88e+003    1000       
   Sediment  38.9            1.3e+004     0          
     Persistence Time: 4.56e+003 hr

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