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ChemSpider 2D Image | Tryptamine | C10H12N2

Tryptamine

  • Molecular FormulaC10H12N2
  • Average mass160.216 Da
  • Monoisotopic mass160.100052 Da
  • ChemSpider ID1118

More details:



Featured data source



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

1H-Indole-3-ethanamine [ACD/Index Name]
2-(1H-Indol-3-yl)ethanamin [German] [ACD/IUPAC Name]
2-(1H-Indol-3-yl)ethanamine [ACD/IUPAC Name]
2-(1H-Indol-3-yl)éthanamine [French] [ACD/IUPAC Name]
2-(1H-Indol-3-yl)ethylamine [ACD/IUPAC Name]
200-510-5 [EINECS]
2-Indol-3-yl-aethylamin
2-indol-3-ylethylamine
2-indol-3-yl-ethylamine
More...

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

193747_ALDRICH [DBID]
422ZU9N5TV [DBID]
AE-848/30735051 [DBID]
AIDS072303 [DBID]
AIDS-072303 [DBID]
bmse000207 [DBID]
BR-80344 [DBID]
BRN 0125513 [DBID]
BSPBio_003400 [DBID]
C00398 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      slight-yellow or pale-white crystalline powder Novochemy [NC-29321]
      Slight-Yellow Powder Novochemy [NC-29321]
    • Safety:

      20/21/36/37/39 Novochemy [NC-29321]
      22-36/37/38 Alfa Aesar A11116
      26-36/37 Alfa Aesar A11116
      26-37-60 Alfa Aesar A11116
      36/37/38 Alfa Aesar A11116
      36/37/38 Novochemy [NC-29321]
      GHS07 Biosynth T-8095, T-8100
      GHS07; GHS09 Novochemy [NC-29321]
      H304; H332 Novochemy [NC-29321]
      H315; H319; H335 Biosynth T-8095, T-8100
      H315-H319-H335 Alfa Aesar A11116
      IRRITANT Matrix Scientific 054474
      Irritant/Light Sensitive/Keep Cold/Store under Argon SynQuest 3H30-1-Z7, 60211
      P261; P280; P312; P302+P352; P304+P340; P305+P351+P338 Biosynth T-8095, T-8100
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A11116
      P332+P313; P305+P351+P338 Novochemy [NC-29321]
      R22 Novochemy [NC-29321]
      R36/37/38 SynQuest 3H30-1-Z7, 60211
      S13,S22,S24/25,S26,S36/37/39,S45 SynQuest 3H30-1-Z7, 60211
      Warning Alfa Aesar A11116
      Warning Biosynth T-8095, T-8100
      Warning Novochemy [NC-29321]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A11116
      WARNING: Irritates skin and eyes, not for human consumption Alfa Aesar A11116
    • Target Organs:

      Dehydrogenase TargetMol T0647
    • Chemical Class:

      alkaloid Microsource [01503922]
    • Drug Status:

      experimental Microsource [01503922]
    • Compound Source:

      Acacia spp, Lens esculenta, Prosopsis juliflora and fungi Ponaeolus foenisicii and Coprinus micaceus Microsource [01503922]
      widespread in plants Microsource [01503922]
    • Bio Activity:

      AADH TargetMol T0647
      Metabolism TargetMol T0647
  • Gas Chromatography
    • Retention Index (Kovats):

      1606 (estimated with error: 83) NIST Spectra mainlib_231006, replib_221183, replib_379862, replib_232269
      1750 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 61541; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
      1730 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 61541; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: McLinden, V.J.; Stenhouse, A.M., A chromatography system for drug identification, Forensic Sci. Int., 13, 1979, 71-79.) NIST Spectra nist ri
      1710 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 61541; Active phase: SE-30; Data type: Kovats RI; Authors: Moffat, A.C.; Stead, A.H.; Smalldon, K.W., Optimum use of paper, thin-layer and gas-liquid chromatography for the identification of basic drugs. III. Gas-liquid chromatography, J. Chromatogr., 90, 1974, 19-33.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1775 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 2.5 K/min; Start T: 120 C; End T: 200 C; CAS no: 61541; Active phase: OV-1; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      1780 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 2.5 K/min; Start T: 120 C; End T: 200 C; CAS no: 61541; Active phase: SE-30; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      1742 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 61541; 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
    • Retention Index (Linear):

      1715 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 61541; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 378.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.7±3.0 kJ/mol
Flash Point: 187.7±8.1 °C
Index of Refraction: 1.669
Molar Refractivity: 51.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): -1.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 42 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 138.4±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) =  1.27
    Log Kow (Exper. database match) =  1.55
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.37E-005  (Modified Grain method)
    MP  (exp database):  118 deg C
    Subcooled liquid VP: 0.000614 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):  3.301e+004
       log Kow used: 1.55 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3739.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-010  atm-m3/mole
   Group Method:   6.74E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.707E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (exp database)
  Log Kaw used:  -8.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8798
   Biowin2 (Non-Linear Model)     :   0.9184
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7947  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5913  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3036
   Biowin6 (MITI Non-Linear Model):   0.1856
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4404
 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):  0.0819 Pa (0.000614 mm Hg)
  Log Koa (Koawin est  ): 9.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66E-005 
       Octanol/air (Koa) model:  0.0016 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00132 
       Mackay model           :  0.00292 
       Octanol/air (Koa) model:  0.114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.8328 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): 0.00212 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4410
      Log Koc:  3.644 

 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 = 0.493 (BCF = 3.115)
       log Kow used: 1.55 (expkow database)

 Volatilization from Water:
    Henry LC:  6.74E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:   1.1E+007  hours   (4.581E+005 days)
    Half-Life from Model Lake :   1.2E+008  hours   (4.998E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.00139         1.1          1000       
   Water     28.6            360          1000       
   Soil      71.4            720          1000       
   Sediment  0.0697          3.24e+003    0          
     Persistence Time: 653 hr




                    

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