ChemSpider 2D Image | MFCD04440766 | C11H14N2S

MFCD04440766

  • Molecular FormulaC11H14N2S
  • Average mass206.307 Da
  • Monoisotopic mass206.087769 Da
  • ChemSpider ID1544397

More details:






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

2-[(2-Methyl-1H-indol-3-yl)sulfanyl]ethanamin [German] [ACD/IUPAC Name]
2-[(2-Methyl-1H-indol-3-yl)sulfanyl]ethanamine [ACD/IUPAC Name]
2-[(2-Méthyl-1H-indol-3-yl)sulfanyl]éthanamine [French] [ACD/IUPAC Name]
2-[(2-methyl-1H-indol-3-yl)thio]ethanamine
61021-66-7 [RN]
Ethanamine, 2-[(2-methyl-1H-indol-3-yl)thio]- [ACD/Index Name]
MFCD04440766
2-((2-methyl-1h-indol-3-yl)thio)ethan-1-amine
2-((2-Methyl-1H-indol-3-yl)thio)ethanamine
2-(2-Methyl-1H-indol-3-ylsulfanyl)-ethylamine
More...

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

MLS000103356 [DBID]
SMR000017517 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 383.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.1±3.0 kJ/mol
Flash Point: 185.4±26.5 °C
Index of Refraction: 1.671
Molar Refractivity: 63.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): -0.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.97
Polar Surface Area: 67 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 58.1±5.0 dyne/cm
Molar Volume: 170.4±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.32E-006  (Modified Grain method)
    Subcooled liquid VP: 4.88E-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):  5226
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  541.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-012  atm-m3/mole
   Group Method:   2.81E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.244E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -9.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8578
   Biowin2 (Non-Linear Model)     :   0.8540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6928  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5248  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3048
   Biowin6 (MITI Non-Linear Model):   0.1123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3119
 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):  0.00651 Pa (4.88E-005 mm Hg)
  Log Koa (Koawin est  ): 12.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000461 
       Octanol/air (Koa) model:  0.256 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0164 
       Mackay model           :  0.0356 
       Octanol/air (Koa) model:  0.954 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 240.7808 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.533 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.026 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.345E+004
      Log Koc:  4.129 

 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 = 1.012 (BCF = 10.27)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.993E+008  hours   (1.247E+007 days)
    Half-Life from Model Lake : 3.265E+009  hours   (1.36E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       2.55e-005       1.07         1000       
   Water     19.4            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 1.53e+003 hr




                    

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