ChemSpider 2D Image | 1-methyl-3-(methylthio)-1H-indole | C10H11NS

1-methyl-3-(methylthio)-1H-indole

  • Molecular FormulaC10H11NS
  • Average mass177.266 Da
  • Monoisotopic mass177.061218 Da
  • ChemSpider ID2058093

More details:

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

116442-14-9 [RN]
1H-Indole, 1-methyl-3-(methylthio)- [ACD/Index Name]
1-Methyl-3-(methylsulfanyl)-1H-indol [German] [ACD/IUPAC Name]
1-Methyl-3-(methylsulfanyl)-1H-indole [ACD/IUPAC Name]
1-Méthyl-3-(méthylsulfanyl)-1H-indole [French] [ACD/IUPAC Name]
1-methyl-3-(methylthio)-1H-indole
[116442-14-9] [RN]
1-METHYL-3-(METHYLSULFANYL)INDOLE
1-methyl-3-methylsulfanylindole
MFCD00219117 [MDL number]

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

ZINC00160214 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 320.8±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.0±3.0 kJ/mol
    Flash Point: 147.8±20.4 °C
    Index of Refraction: 1.603
    Molar Refractivity: 54.9±0.5 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 131.66
    ACD/KOC (pH 5.5): 1144.79
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 131.66
    ACD/KOC (pH 7.4): 1144.79
    Polar Surface Area: 30 Å2
    Polarizability: 21.8±0.5 10-24cm3
    Surface Tension: 38.9±7.0 dyne/cm
    Molar Volume: 160.0±7.0 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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000654  (Modified Grain method)
    Subcooled liquid VP: 0.00205 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):  104.4
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.571 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.461E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -4.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6632
   Biowin2 (Non-Linear Model)     :   0.6205
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8074  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5920  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2267
   Biowin6 (MITI Non-Linear Model):   0.1243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1998
 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):  0.273 Pa (0.00205 mm Hg)
  Log Koa (Koawin est  ): 7.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E-005 
       Octanol/air (Koa) model:  1.73E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000396 
       Mackay model           :  0.000877 
       Octanol/air (Koa) model:  0.00138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.1968 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000637 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5262
      Log Koc:  3.721 

 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 = 1.766 (BCF = 58.38)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  5.51E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1416  hours   (59 days)
    Half-Life from Model Lake : 1.556E+004  hours   (648.3 days)

 Removal In Wastewater Treatment:
    Total removal:               7.83  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.13            1.28         1000       
   Water     25              360          1000       
   Soil      74.2            720          1000       
   Sediment  0.613           3.24e+003    0          
     Persistence Time: 461 hr

    Click to predict properties on the Chemicalize site


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