ChemSpider 2D Image | N,N-Dimethyl-2-[4-(methylsulfanyl)-1H-indol-3-yl]ethanamine | C13H18N2S

N,N-Dimethyl-2-[4-(methylsulfanyl)-1H-indol-3-yl]ethanamine

  • Molecular FormulaC13H18N2S
  • Average mass234.360 Da
  • Monoisotopic mass234.119064 Da
  • ChemSpider ID167880

More details:

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

1H-Indole-3-ethanamine, N,N-dimethyl-4-(methylthio)- [ACD/Index Name]
N,N-Dimethyl-2-[4-(methylsulfanyl)-1H-indol-3-yl]ethanamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-2-[4-(methylsulfanyl)-1H-indol-3-yl]ethanamine [ACD/IUPAC Name]
N,N-Diméthyl-2-[4-(méthylsulfanyl)-1H-indol-3-yl]éthanamine [French] [ACD/IUPAC Name]
10455-77-3 [RN]
1H-Indole-3-ethanamine,N,N-dimethyl-4-(methylthio)-
4-Methylthiodimethyltryptamine
Dimethyl-[2-(4-methylsulfanyl-1H-indol-3-yl)-ethyl]-amine

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

Density: 1.1±0.1 g/cm3
Boiling Point: 400.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.1±3.0 kJ/mol
Flash Point: 195.9±25.9 °C
Index of Refraction: 1.630
Molar Refractivity: 73.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 0.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.01
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 1.65
ACD/KOC (pH 7.4): 14.92
Polar Surface Area: 44 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 49.8±5.0 dyne/cm
Molar Volume: 205.9±5.0 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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-006  (Modified Grain method)
    Subcooled liquid VP: 3.98E-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):  1973
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  139.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-011  atm-m3/mole
   Group Method:   5.73E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.299E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -9.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.654
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4854
   Biowin2 (Non-Linear Model)     :   0.1229
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3516  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1531  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0421
   Biowin6 (MITI Non-Linear Model):   0.0143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9550
 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):  0.00531 Pa (3.98E-005 mm Hg)
  Log Koa (Koawin est  ): 11.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000565 
       Octanol/air (Koa) model:  0.111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.02 
       Mackay model           :  0.0433 
       Octanol/air (Koa) model:  0.899 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 281.4232 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.365 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0316 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.267E+004
      Log Koc:  4.355 

 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 = 1.259 (BCF = 18.15)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.564E+007  hours   (6.518E+005 days)
    Half-Life from Model Lake : 1.706E+008  hours   (7.11E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       0.000476        0.912        1000       
   Water     15.7            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.139           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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