ChemSpider 2D Image | 4-({[2-(5-Methoxy-1H-indol-3-yl)ethyl]amino}methyl)aniline | C18H21N3O

4-({[2-(5-Methoxy-1H-indol-3-yl)ethyl]amino}methyl)aniline

  • Molecular FormulaC18H21N3O
  • Average mass295.379 Da
  • Monoisotopic mass295.168457 Da
  • ChemSpider ID8532612

More details:






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

1H-Indole-3-ethanamine, N-[(4-aminophenyl)methyl]-5-methoxy- [ACD/Index Name]
4-({[2-(5-Methoxy-1H-indol-3-yl)ethyl]amino}methyl)anilin [German] [ACD/IUPAC Name]
4-({[2-(5-Methoxy-1H-indol-3-yl)ethyl]amino}methyl)aniline [ACD/IUPAC Name]
4-({[2-(5-Méthoxy-1H-indol-3-yl)éthyl]amino}méthyl)aniline [French] [ACD/IUPAC Name]
4-{[2-(5-Methoxy-1H-indol-3-yl)-ethylamino]-methyl}-phenylamine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 529.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 274.1±28.7 °C
Index of Refraction: 1.665
Molar Refractivity: 91.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): -0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.62
Polar Surface Area: 63 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 247.0±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-009  (Modified Grain method)
    Subcooled liquid VP: 1.09E-007 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):  795.1
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99.017 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.332E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -13.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7136
   Biowin2 (Non-Linear Model)     :   0.6990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3029  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3651  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0916
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0326
 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):  1.45E-005 Pa (1.09E-007 mm Hg)
  Log Koa (Koawin est  ): 16.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.206 
       Octanol/air (Koa) model:  4.83E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.882 
       Mackay model           :  0.943 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 415.4961 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.535 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.912 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.735E+004
      Log Koc:  4.675 

 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 = 1.305 (BCF = 20.18)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.033E+012  hours   (8.47E+010 days)
    Half-Life from Model Lake : 2.218E+013  hours   (9.24E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       4.73e-008       0.618        1000       
   Water     15.1            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  0.15            8.1e+003     0          
     Persistence Time: 1.68e+003 hr




                    

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