ChemSpider 2D Image | 3-(2-[Hydroxy(methyl)amino]ethyl)-1H-indole | C11H14N2O

3-(2-[Hydroxy(methyl)amino]ethyl)-1H-indole

  • Molecular FormulaC11H14N2O
  • Average mass190.242 Da
  • Monoisotopic mass190.110611 Da
  • ChemSpider ID471932

More details:






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

1H-Indole-3-ethanamine, N-hydroxy-N-methyl- [ACD/Index Name]
3-(2-[Hydroxy(methyl)amino]ethyl)-1H-indole
N-Hydroxy-2-(1H-indol-3-yl)-N-methylethanamin [German] [ACD/IUPAC Name]
N-Hydroxy-2-(1H-indol-3-yl)-N-methylethanamine [ACD/IUPAC Name]
N-Hydroxy-2-(1H-indol-3-yl)-N-méthyléthanamine [French] [ACD/IUPAC Name]
57383-99-0 [RN]
Hydroxymethyltryptamine
MFCD20670622
N-[2-(1H-indol-3-yl)ethyl]-N-methylhydroxylamine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 403.7±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 197.9±24.0 °C
Index of Refraction: 1.666
Molar Refractivity: 58.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.97
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 4.38
ACD/KOC (pH 5.5): 85.36
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.60
ACD/KOC (pH 7.4): 148.20
Polar Surface Area: 39 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 156.0±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.15E-009  (Modified Grain method)
    Subcooled liquid VP: 1.3E-007 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):  1701
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4677.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.87E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.052E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -10.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7116
   Biowin2 (Non-Linear Model)     :   0.7077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7039  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5047  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1814
   Biowin6 (MITI Non-Linear Model):   0.1149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1836
 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):  1.73E-005 Pa (1.3E-007 mm Hg)
  Log Koa (Koawin est  ): 12.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.173 
       Octanol/air (Koa) model:  0.525 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.862 
       Mackay model           :  0.933 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 279.0977 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.593 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.897 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9446
      Log Koc:  3.975 

 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 = 0.616 (BCF = 4.132)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.376E+009  hours   (5.732E+007 days)
    Half-Life from Model Lake : 1.501E+010  hours   (6.253E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       5.32e-005       0.92         1000       
   Water     28.7            900          1000       
   Soil      71.2            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.28e+003 hr




                    

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