ChemSpider 2D Image | N-Methylserotonin | C11H14N2O

N-Methylserotonin

  • Molecular FormulaC11H14N2O
  • Average mass190.242 Da
  • Monoisotopic mass190.110611 Da
  • ChemSpider ID132989

More details:






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

1134-01-6 [RN]
1H-Indol-5-ol, 3-(2-(methylamino)ethyl)-
1H-Indol-5-ol, 3-[2-(methylamino)ethyl]- [ACD/Index Name]
3-(2-(methylamino)ethyl)-1H-indol-5-ol
3-[2-(Methylamino)ethyl]-1H-indol-5-ol [ACD/IUPAC Name]
3-[2-(Methylamino)ethyl]-1H-indol-5-ol [German] [ACD/IUPAC Name]
3-[2-(Méthylamino)éthyl]-1H-indol-5-ol [French] [ACD/IUPAC Name]
5-Hydroxy-N-methyltryptamine
N-Methylserotonin [Wiki]
Norbufotenin
More...

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

Lopac-M-1514 [DBID]
C05796 [DBID]
CHEBI:32707 [DBID]
NCGC00015648-01 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 402.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 197.3±24.6 °C
Index of Refraction: 1.656
Molar Refractivity: 58.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.35
ACD/LogD (pH 5.5): -1.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 48 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 158.4±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-006  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  1.619e+005
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89116 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 :   3.05E-014  atm-m3/mole
   Group Method:   2.08E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.721E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -11.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9813
   Biowin2 (Non-Linear Model)     :   0.9480
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7847  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5877  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2707
   Biowin6 (MITI Non-Linear Model):   0.1237
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5370
 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):  0.00249 Pa (1.87E-005 mm Hg)
  Log Koa (Koawin est  ): 13.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0012 
       Octanol/air (Koa) model:  3.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0416 
       Mackay model           :  0.0878 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 276.2376 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.879 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0647 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9896
      Log Koc:  3.995 

 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 = 0.264 (BCF = 1.836)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.883E+010  hours   (1.618E+009 days)
    Half-Life from Model Lake : 4.235E+011  hours   (1.765E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       4.74e-007       0.929        1000       
   Water     32.2            360          1000       
   Soil      67.8            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 628 hr




                    

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