ChemSpider 2D Image | Indole, 3-[2-(dimethylamino)ethyl]-5-methyl- | C13H18N2

Indole, 3-[2-(dimethylamino)ethyl]-5-methyl-

  • Molecular FormulaC13H18N2
  • Average mass202.295 Da
  • Monoisotopic mass202.147003 Da
  • ChemSpider ID1771

More details:

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

1H-Indole-3-ethanamine, N,N,5-trimethyl- [ACD/Index Name]
Indole, 3-[2-(dimethylamino)ethyl]-5-methyl-
N,N-Dimethyl-2-(5-methyl-1H-indol-3-yl)ethanamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-2-(5-methyl-1H-indol-3-yl)ethanamine [ACD/IUPAC Name]
N,N-Diméthyl-2-(5-méthyl-1H-indol-3-yl)éthanamine [French] [ACD/IUPAC Name]
1H-Indole-3-ethanamine, N,N,5-trimethyl- (9CI)
22120-39-4 [RN]

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

BRN 0474715 [DBID]
NSC 88623 [DBID]
NSC88623 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 348.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.3±3.0 kJ/mol
Flash Point: 164.4±24.6 °C
Index of Refraction: 1.605
Molar Refractivity: 65.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): -0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.26
Polar Surface Area: 19 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 191.2±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000249 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):  3239
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  319.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.10E-010  atm-m3/mole
   Group Method:   1.28E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.180E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -7.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5553
   Biowin2 (Non-Linear Model)     :   0.2824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3476  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1308  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0943
   Biowin6 (MITI Non-Linear Model):   0.0464
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2472
 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):  0.0332 Pa (0.000249 mm Hg)
  Log Koa (Koawin est  ): 10.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04E-005 
       Octanol/air (Koa) model:  0.00261 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00325 
       Mackay model           :  0.00718 
       Octanol/air (Koa) model:  0.173 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 280.4984 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.455 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00522 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.149E+004
      Log Koc:  4.060 

 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 = 1.218 (BCF = 16.51)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.506E+005  hours   (2.711E+004 days)
    Half-Life from Model Lake : 7.097E+006  hours   (2.957E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       0.00865         0.915        1000       
   Water     17.5            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.14            8.1e+003     0          
     Persistence Time: 1.44e+003 hr


Click to predict properties on the Chemicalize site

Feedback Form