ChemSpider 2D Image | N-Methyltryptamine | C11H14N2


  • Molecular FormulaC11H14N2
  • Average mass174.242 Da
  • Monoisotopic mass174.115692 Da
  • ChemSpider ID21963

More details:

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

N-Methyltryptamine [Wiki]
1H-Indole-3-ethanamine, 1-methyl- [ACD/Index Name]
2-(1-Methyl-1H-indol-3-yl)ethanamin [German] [ACD/IUPAC Name]
2-(1-Methyl-1H-indol-3-yl)ethanamine [ACD/IUPAC Name]
2-(1-Méthyl-1H-indol-3-yl)éthanamine [French] [ACD/IUPAC Name]
231-377-1 [EINECS]
7518-21-0 [RN]
indole, 3-(2-aminoethyl)-1-methyl-
Methyltryptamine [Wiki]
MFCD00057093 [MDL number]

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

BRN 0473426 [DBID]
C05796 [DBID]
C06213 [DBID]
M-4645 [DBID]
QB-8929 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 330.3±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 153.6±20.9 °C
Index of Refraction: 1.591
Molar Refractivity: 53.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): -1.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.58
Polar Surface Area: 31 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 41.1±7.0 dyne/cm
Molar Volume: 159.3±7.0 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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000272  (Modified Grain method)
    Subcooled liquid VP: 0.00113 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):  1.69e+004
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1940.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.690E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -6.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8731
   Biowin2 (Non-Linear Model)     :   0.9022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7637  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5711  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2623
   Biowin6 (MITI Non-Linear Model):   0.1342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3609
 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):  0.151 Pa (0.00113 mm Hg)
  Log Koa (Koawin est  ): 8.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E-005 
       Octanol/air (Koa) model:  0.000136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000719 
       Mackay model           :  0.00159 
       Octanol/air (Koa) model:  0.0108 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.9688 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7291
      Log Koc:  3.863 

 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 = 0.696 (BCF = 4.97)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.712E+005  hours   (1.13E+004 days)
    Half-Life from Model Lake : 2.958E+006  hours   (1.233E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       0.0392          1.1          1000       
   Water     27.8            360          1000       
   Soil      72.1            720          1000       
   Sediment  0.0815          3.24e+003    0          
     Persistence Time: 569 hr


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