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ChemSpider 2D Image | 5-Methoxytryptamine | C11H14N2O

5-Methoxytryptamine

  • Molecular FormulaC11H14N2O
  • Average mass190.242 Da
  • Monoisotopic mass190.110611 Da
  • ChemSpider ID1767

More details:



Featured data source



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

5-Methoxytryptamine [Wiki]
1H-Indole-3-ethanamine, 5-methoxy- [ACD/Index Name]
2-(5-Methoxy-1H-indol-3-yl)ethanamin [German] [ACD/IUPAC Name]
2-(5-Methoxy-1H-indol-3-yl)ethanamine [ACD/IUPAC Name]
2-(5-Méthoxy-1H-indol-3-yl)éthanamine [French] [ACD/IUPAC Name]
210-153-7 [EINECS]
5-MT
Indole, 3- (2-aminoethyl)-5-methoxy-
meksamin
Methoxytryptamine [Wiki]
More...

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

Lopac-M-6628 [DBID]
286583_ALDRICH [DBID]
65372_FLUKA [DBID]
A3347/0142106 [DBID]
AIDS166240 [DBID]
AIDS-166240 [DBID]
BRN 0145587 [DBID]
C05659 [DBID]
CBMicro_004933 [DBID]
EU-0033500 [DBID]
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  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      121 °C TCI M0131
      245-250 °C (Decomposes, Literature) Indofine [04-2115]
      121.5 °C Jean-Claude Bradley Open Melting Point Dataset 22225
      121-123 °C Matrix Scientific
      121-123 °C Matrix Scientific 036774
      120 °C Biosynth M-3551, M-3550
      118-120 °C LabNetwork LN00001024
      245-250 °C (Decomposes, Literature) Indofine [04-2115] , [04-2115]
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Off-white Powder Novochemy [NC-14112]
    • Safety:

      20/21/22 Novochemy [NC-14112]
      20/21/36/37/39 Novochemy [NC-14112]
      GHS07 Biosynth M-3550
      GHS07; GHS09 Novochemy [NC-14112]
      H302 Biosynth M-3550
      H304; H403 Novochemy [NC-14112]
      IRRITANT Matrix Scientific 036774
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-14112]
      P261; P280; P301+P312 Biosynth M-3550
      R22 Novochemy [NC-14112]
      Warning Biosynth M-3550
      Warning Novochemy [NC-14112]
      Xn Abblis Chemicals AB1005675
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 380.0±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 183.6±23.7 °C
Index of Refraction: 1.637
Molar Refractivity: 58.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.30
ACD/LogD (pH 5.5): -1.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.12
Polar Surface Area: 51 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 162.4±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-005  (Modified Grain method)
    MP  (exp database):  121.5 deg C
    Subcooled liquid VP: 0.000156 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):  3.532e+004
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2089.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.90E-012  atm-m3/mole
   Group Method:   5.48E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.219E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -9.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9974
   Biowin2 (Non-Linear Model)     :   0.9858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6702  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6251  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4017
   Biowin6 (MITI Non-Linear Model):   0.2454
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6343
 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):  0.0208 Pa (0.000156 mm Hg)
  Log Koa (Koawin est  ): 10.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000144 
       Octanol/air (Koa) model:  0.017 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00518 
       Mackay model           :  0.0114 
       Octanol/air (Koa) model:  0.577 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.6624 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.549 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00829 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3139
      Log Koc:  3.497 

 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 = 0.337 (BCF = 2.174)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.474E+007  hours   (6.14E+005 days)
    Half-Life from Model Lake : 1.608E+008  hours   (6.698E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.000655        1.1          1000       
   Water     35.7            900          1000       
   Soil      64.2            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.13e+003 hr




                    

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