ChemSpider 2D Image | 5-methyltryptamine | C11H14N2

5-methyltryptamine

  • Molecular FormulaC11H14N2
  • Average mass174.242 Da
  • Monoisotopic mass174.115692 Da
  • ChemSpider ID14987

More details:






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

1H-Indole-3-ethanamine, 5-methyl
1H-Indole-3-ethanamine, 5-methyl- [ACD/Index Name]
2-(5-Methyl-1H-indol-3-yl)ethanamin [German] [ACD/IUPAC Name]
2-(5-Methyl-1H-indol-3-yl)ethanamine [ACD/IUPAC Name]
2-(5-Méthyl-1H-indol-3-yl)éthanamine [French] [ACD/IUPAC Name]
5-methyltryptamine
[2-(5-methyl-1H-indol-3-yl)ethyl]amine hydrochloride
1010-95-3 [RN]
1821-47-2 [RN]
1H-Indole-3-ethanamine,5-methyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_014095 [DBID]
Maybridge3_000089 [DBID]
MFCD00012683 [DBID]
NSC 90805 [DBID]
NSC90805 [DBID]
SDCCGMLS-0065817.P001 [DBID]
ZERO/005524 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 355.3±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.0±3.0 kJ/mol
Flash Point: 195.9±10.9 °C
Index of Refraction: 1.650
Molar Refractivity: 56.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): -1.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.16
Polar Surface Area: 42 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 154.6±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.85E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000307 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) =  1213.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-010  atm-m3/mole
   Group Method:   7.22E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.580E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -8.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9278
   Biowin2 (Non-Linear Model)     :   0.9426
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6888  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5026  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2951
   Biowin6 (MITI Non-Linear Model):   0.1549
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1641
 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):  0.0409 Pa (0.000307 mm Hg)
  Log Koa (Koawin est  ): 10.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.33E-005 
       Octanol/air (Koa) model:  0.00264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00264 
       Mackay model           :  0.00583 
       Octanol/air (Koa) model:  0.174 

 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): 0.00423 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7142
      Log Koc:  3.854 

 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:  7.22E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.07E+007  hours   (4.46E+005 days)
    Half-Life from Model Lake : 1.168E+008  hours   (4.866E+006 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       0.000737        1.1          1000       
   Water     26.8            900          1000       
   Soil      73.1            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.32e+003 hr




                    

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