ChemSpider 2D Image | N-Acetyltryptamine | C12H14N2O

N-Acetyltryptamine

  • Molecular FormulaC12H14N2O
  • Average mass202.252 Da
  • Monoisotopic mass202.110611 Da
  • ChemSpider ID63717

More details:

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

1016-47-3 [RN]
3-(2-N-Acetylaminoethyl)indole
Acetamide, N-[2-(1H-indol-3-yl)ethyl]- [ACD/Index Name]
MFCD00209910 [MDL number]
N-(2-(1H-indol-3-yl)ethyl)acetamide
N-[2-(1H-Indol-3-yl)ethyl]acetamid [German] [ACD/IUPAC Name]
N-[2-(1H-indol-3-yl)ethyl]-acetamide
N-[2-(1H-Indol-3-yl)ethyl]acetamide [ACD/IUPAC Name]
N-[2-(1H-Indol-3-yl)éthyl]acétamide [French] [ACD/IUPAC Name]
N-[2-(1H-indol-3-yl)ethyl]acetamide|N-(2-(1H-INDOL-3-YL)-ETHYL)-ACETAMIDE
More...

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

170780 [DBID]
A7342_SIGMA [DBID]
EU-0033445 [DBID]
EU-0100101 [DBID]
Lopac-A-7342 [DBID]
NCGC00015088-01 [DBID]
NCGC00024552-01 [DBID]
Tocris-0357 [DBID]
ZINC00174849 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A tryptamine compound having an acetyl substituent attached to the side-chain amino function. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55515, CHEBI:55515

    • Bio Activity:

      A partial agonist for melatonin receptors in the retina. Also used for determination of serotonin N-acetyl transferase. Tocris Bioscience 0357, 357
      Enzymes Tocris Bioscience 357
      Other Transferases Tocris Bioscience 357
      Proteins & peptides Hello Bio HB1604
      Receptors & Transporters/G protein coupled receptors/5-HT/Other Hello Bio HB1604
      Serotonin N-acetyltransferase substrate Hello Bio HB1604
      Serotonin N-acetyltransferase substrate. Also a partial agonist at melatonin receptors in the retina. Hello Bio HB1604
      Substrate for serotonin N-acetyl transferase Tocris Bioscience 0357, 357
      Transferases Tocris Bioscience 357
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 484.7±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 246.9±24.0 °C
Index of Refraction: 1.620
Molar Refractivity: 61.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.27
ACD/KOC (pH 5.5): 184.38
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.27
ACD/KOC (pH 7.4): 184.38
Polar Surface Area: 45 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 173.6±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) =  1.56
    Log Kow (Exper. database match) =  1.41
       Exper. Ref:  Radzicka,A & Wolfenden,R (1988)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-007  (Modified Grain method)
    Subcooled liquid VP: 4.26E-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):  2663
       log Kow used: 1.41 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1906.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.33E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.589E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (exp database)
  Log Kaw used:  -10.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9161
   Biowin2 (Non-Linear Model)     :   0.9679
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6231  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6928  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2723
   Biowin6 (MITI Non-Linear Model):   0.1821
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3843
 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):  0.000568 Pa (4.26E-006 mm Hg)
  Log Koa (Koawin est  ): 12.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00528 
       Octanol/air (Koa) model:  0.356 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.16 
       Mackay model           :  0.297 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.4610 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.229 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3582
      Log Koc:  3.554 

 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 = 0.386 (BCF = 2.431)
       log Kow used: 1.41 (expkow database)

 Volatilization from Water:
    Henry LC:  4.33E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.923E+009  hours   (8.013E+007 days)
    Half-Life from Model Lake : 2.098E+010  hours   (8.741E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       6.32e-006       1.21         1000       
   Water     34.6            900          1000       
   Soil      65.3            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

Click to predict properties on the Chemicalize site


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