ChemSpider 2D Image | 2-(1H-Indol-3-yl)-N-(3,4,5-trimethoxybenzyl)ethanamine | C20H24N2O3

2-(1H-Indol-3-yl)-N-(3,4,5-trimethoxybenzyl)ethanamine

  • Molecular FormulaC20H24N2O3
  • Average mass340.416 Da
  • Monoisotopic mass340.178680 Da
  • ChemSpider ID1554469

More details:

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

[2-(1H-indol-3-yl)ethyl][(3,4,5-trimethoxyphenyl)methyl]amine
103211-41-2 [RN]
1H-Indole-3-ethanamine, N-[(3,4,5-trimethoxyphenyl)methyl]- [ACD/Index Name]
2-(1H-Indol-3-yl)-N-(3,4,5-trimethoxybenzyl)ethanamin [German] [ACD/IUPAC Name]
2-(1H-Indol-3-yl)-N-(3,4,5-trimethoxybenzyl)ethanamine [ACD/IUPAC Name]
2-(1H-Indol-3-yl)-N-(3,4,5-triméthoxybenzyl)éthanamine [French] [ACD/IUPAC Name]
N-[2-(1H-indol-3-yl)ethyl]-N-(3,4,5-trimethoxybenzyl)amine
(2-indol-3-ylethyl)[(3,4,5-trimethoxyphenyl)methyl]amine
[2-(1H-Indol-3-yl)-ethyl]-(3,4,5-trimethoxy-benzyl)-amine
2-(1H-indol-3-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine

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

BAS 02500410 [DBID]
EU-0074761 [DBID]
MFCD01135470 [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: 518.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±3.0 kJ/mol
    Flash Point: 267.3±28.7 °C
    Index of Refraction: 1.605
    Molar Refractivity: 100.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.94
    ACD/LogD (pH 5.5): 0.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.12
    ACD/LogD (pH 7.4): 1.34
    ACD/BCF (pH 7.4): 2.36
    ACD/KOC (pH 7.4): 20.97
    Polar Surface Area: 56 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 44.8±3.0 dyne/cm
    Molar Volume: 292.7±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-009  (Modified Grain method)
    Subcooled liquid VP: 8.32E-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):  217.6
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1466 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.90E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.203E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -12.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1897
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2221  (months      )
   Biowin4 (Primary Survey Model) :   3.5627  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3151
   Biowin6 (MITI Non-Linear Model):   0.0732
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5376
 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):  1.11E-005 Pa (8.32E-008 mm Hg)
  Log Koa (Koawin est  ): 15.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.27 
       Octanol/air (Koa) model:  1.09E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.907 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 486.0078 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.846 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.931 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.061E+005
      Log Koc:  5.609 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.572 (BCF = 37.33)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  4.9E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.205E+011  hours   (9.186E+009 days)
    Half-Life from Model Lake : 2.405E+012  hours   (1.002E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       3.87e-007       0.528        1000       
   Water     11              1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.244           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

    Click to predict properties on the Chemicalize site


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