ChemSpider 2D Image | N.omega.-methyltryptamine | C11H14N2

Nω-methyltryptamine

  • Molecular FormulaC11H14N2
  • Average mass174.242 Da
  • Monoisotopic mass174.115692 Da
  • ChemSpider ID5863

More details:






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

Nω-methyltryptamine
(2-indol-3-ylethyl)methylamine
1H-Indole-3-ethanamine, N-methyl- [ACD/Index Name]
1-methyl-1H-indole-3-ethylamine
2-(1H-indol-3-yl)-N-methylethan-1-amine
2-(1H-Indol-3-yl)-N-methylethanamin [German] [ACD/IUPAC Name]
2-(1H-Indol-3-yl)-N-methylethanamine [ACD/IUPAC Name]
2-(1H-Indol-3-yl)-N-méthyléthanamine [French] [ACD/IUPAC Name]
200-507-9 [EINECS]
61-49-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

115312_ALDRICH [DBID]
AIDS072304 [DBID]
AIDS-072304 [DBID]
BRN 0134134 [DBID]
Maybridge3_003310 [DBID]
MLS000069493 [DBID]
SMR000059062 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1661 (estimated with error: 83) NIST Spectra mainlib_238854, replib_335393, replib_248443
    • Retention Index (Normal Alkane):

      1770 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 61494; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1745 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 6 ft; Column type: Packed; Start T: 140 C; CAS no: 61494; Active phase: SE-30; Data type: Normal alkane RI; Authors: Narasimhachari, N.; Spaide, J.; Heller, B., Gas liquid chromatographic and mass spectrometric studies on trimethylsilyl derivatives of N-methyl- and N,N-dimethyltryptamines, J. Chromatogr. Sci., 9, 1971, 502-505.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 336.2±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 157.1±20.9 °C
Index of Refraction: 1.621
Molar Refractivity: 56.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): -0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 28 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 160.0±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000134  (Modified Grain method)
    MP  (exp database):  87-89 deg C
    Subcooled liquid VP: 0.000526 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):  1.984e+004
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2871.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-010  atm-m3/mole
   Group Method:   1.69E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.549E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -7.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.652
      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):  0.0701 Pa (0.000526 mm Hg)
  Log Koa (Koawin est  ): 9.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.28E-005 
       Octanol/air (Koa) model:  0.0011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00154 
       Mackay model           :  0.00341 
       Octanol/air (Koa) model:  0.081 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 276.0977 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.893 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00248 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6110
      Log Koc:  3.786 

 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 = 0.634 (BCF = 4.302)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.573E+006  hours   (1.905E+005 days)
    Half-Life from Model Lake : 4.989E+007  hours   (2.079E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.0033          0.93         1000       
   Water     26.4            360          1000       
   Soil      73.6            720          1000       
   Sediment  0.0725          3.24e+003    0          
     Persistence Time: 665 hr




                    

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