ChemSpider 2D Image | 2-[5-(Benzyloxy)-1H-indol-3-yl]-N,N-dimethylethanamine | C19H22N2O

2-[5-(Benzyloxy)-1H-indol-3-yl]-N,N-dimethylethanamine

  • Molecular FormulaC19H22N2O
  • Average mass294.391 Da
  • Monoisotopic mass294.173218 Da
  • ChemSpider ID53210

More details:

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

1H-Indole-3-ethanamine, N,N-dimethyl-5-(phenylmethoxy)- [ACD/Index Name]
2-[5-(Benzyloxy)-1H-indol-3-yl]-N,N-dimethylethanamin [German] [ACD/IUPAC Name]
2-[5-(Benzyloxy)-1H-indol-3-yl]-N,N-dimethylethanamine [ACD/IUPAC Name]
2-[5-(Benzyloxy)-1H-indol-3-yl]-N,N-diméthyléthanamine [French] [ACD/IUPAC Name]
[2-(5-Benzyloxy-1H-indol-3-yl)ethyl]dimethylamine
[2-(5-Benzyloxy-1H-indol-3-yl)-ethyl]-dimethyl-amine
1H-Indole-3-ethanamine, N,N'-dimethyl-5-(phenylmethoxy)-
1H-INDOLE-3-ETHANAMINE,N,N-DIMETHYL-5-(PHENYLMETHOXY)-
25390-67-4 [RN]
5-benzyloxy-N,N-dimethyltryptamine
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 472.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 239.8±27.3 °C
    Index of Refraction: 1.629
    Molar Refractivity: 92.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 1.10
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.98
    ACD/LogD (pH 7.4): 2.27
    ACD/BCF (pH 7.4): 11.17
    ACD/KOC (pH 7.4): 58.39
    Polar Surface Area: 28 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 259.7±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09E-008  (Modified Grain method)
    Subcooled liquid VP: 1.17E-006 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):  87.63
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6965 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-012  atm-m3/mole
   Group Method:   1.25E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.808E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -9.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7168
   Biowin2 (Non-Linear Model)     :   0.7738
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1828  (months      )
   Biowin4 (Primary Survey Model) :   3.1485  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0405
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9637
 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):  0.000156 Pa (1.17E-006 mm Hg)
  Log Koa (Koawin est  ): 13.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0192 
       Octanol/air (Koa) model:  10.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.41 
       Mackay model           :  0.606 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 290.9049 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.473 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.508 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.032E+005
      Log Koc:  5.308 

 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 = 2.174 (BCF = 149.1)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.037E+007  hours   (3.349E+006 days)
    Half-Life from Model Lake : 8.767E+008  hours   (3.653E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.000111        0.882        1000       
   Water     8.86            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.36            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement