ChemSpider 2D Image | 2-Methyl-5-hydroxytryptamine | C11H14N2O

2-Methyl-5-hydroxytryptamine

  • Molecular FormulaC11H14N2O
  • Average mass190.242 Da
  • Monoisotopic mass190.110611 Da
  • ChemSpider ID1518

More details:






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

1H-Indol-5-ol, 3-(2-aminoethyl)-2-methyl- [ACD/Index Name]
2-Me-5HT
2-methyl-5-HT
2-Methyl-5-hydroxytryptamine [Wiki]
2-methylserotonin
3-(2-Aminoethyl)-2-methyl-1H-indol-5-ol [ACD/IUPAC Name]
3-(2-Aminoethyl)-2-methyl-1H-indol-5-ol [German] [ACD/IUPAC Name]
3-(2-Aminoéthyl)-2-méthyl-1H-indol-5-ol [French] [ACD/IUPAC Name]
78263-90-8 [RN]
1H-Indol-5-ol,3-(2-aminoethyl)-2-methyl-
More...

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

C13665 [DBID]
Lopac-M-109 [DBID]
NCGC00015628-01 [DBID]
NCGC00024652-01 [DBID]
Tocris-0558 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 420.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 208.4±27.3 °C
Index of Refraction: 1.687
Molar Refractivity: 58.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.67
ACD/LogD (pH 5.5): -1.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 62 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 61.7±3.0 dyne/cm
Molar Volume: 153.1±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.4E-007  (Modified Grain method)
    Subcooled liquid VP: 1.09E-005 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):  1.38e+005
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37650 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-014  atm-m3/mole
   Group Method:   1.14E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.342E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -12.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0360
   Biowin2 (Non-Linear Model)     :   0.9701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7099  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5192  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3035
   Biowin6 (MITI Non-Linear Model):   0.1431
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3402
 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):  0.00145 Pa (1.09E-005 mm Hg)
  Log Koa (Koawin est  ): 13.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00206 
       Octanol/air (Koa) model:  8.39 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0694 
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.1088 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.181E+004
      Log Koc:  4.072 

 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 = 0.327 (BCF = 2.121)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.084E+010  hours   (2.952E+009 days)
    Half-Life from Model Lake : 7.728E+011  hours   (3.22E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  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       1.49e-007       1.1          1000       
   Water     36              900          1000       
   Soil      63.9            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.13e+003 hr




                    

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