ChemSpider 2D Image | N-Ethyltryptamine | C12H16N2

N-Ethyltryptamine

  • Molecular FormulaC12H16N2
  • Average mass188.269 Da
  • Monoisotopic mass188.131348 Da
  • ChemSpider ID5867

More details:






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

N-Ethyltryptamine [Wiki]
1H-Indole-3-ethanamine, N-ethyl- [ACD/Index Name]
61-53-0 [RN]
N-Ethyl-2-(1H-indol-3-yl)ethanamin [German] [ACD/IUPAC Name]
N-Ethyl-2-(1H-indol-3-yl)ethanamine [ACD/IUPAC Name]
N-Éthyl-2-(1H-indol-3-yl)éthanamine [French] [ACD/IUPAC Name]
1H-Indole-3-ethanamine, N-ethyl- (9CI)
3-(2-(Ethylamino)ethyl)indole
Ethyltryptamine
Indole, 3-(2-(ethylamino)ethyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0137776 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 348.5±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.3±3.0 kJ/mol
    Flash Point: 164.6±20.9 °C
    Index of Refraction: 1.607
    Molar Refractivity: 60.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.05
    ACD/LogD (pH 5.5): -0.63
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.46
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 28 Å2
    Polarizability: 24.2±0.5 10-24cm3
    Surface Tension: 44.1±3.0 dyne/cm
    Molar Volume: 176.5±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) =  2.22
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  337.14  (Adapted Stein & Brown method)
        Melting Pt (deg C):  105.74  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.31E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000266 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):  6451
           log Kow used: 2.22 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  900.95 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.89E-010  atm-m3/mole
       Group Method:   2.03E-010  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.655E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.22  (KowWin est)
      Log Kaw used:  -7.799  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.019
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8664
       Biowin2 (Non-Linear Model)     :   0.8831
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7327  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5509  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2699
       Biowin6 (MITI Non-Linear Model):   0.1371
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3868
     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):  0.0355 Pa (0.000266 mm Hg)
      Log Koa (Koawin est  ): 10.019
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.46E-005 
           Octanol/air (Koa) model:  0.00256 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00305 
           Mackay model           :  0.00672 
           Octanol/air (Koa) model:  0.17 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 283.6863 E-12 cm3/molecule-sec
          Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    27.147 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00488 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.127E+004
          Log Koc:  4.052 
    
     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 = 1.012 (BCF = 10.28)
           log Kow used: 2.22 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.03E-010 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 3.957E+006  hours   (1.649E+005 days)
        Half-Life from Model Lake : 4.317E+007  hours   (1.799E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.51  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.41  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       0.00175         0.905        1000       
       Water     19.7            900          1000       
       Soil      80.2            1.8e+003     1000       
       Sediment  0.102           8.1e+003     0          
         Persistence Time: 1.49e+003 hr
    
    
    
    
                        

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