ChemSpider 2D Image | 1-(2-Methyl-1H-indol-3-yl)-2-(4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone | C14H14N4OS

1-(2-Methyl-1H-indol-3-yl)-2-(4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone

  • Molecular FormulaC14H14N4OS
  • Average mass286.352 Da
  • Monoisotopic mass286.088837 Da
  • ChemSpider ID818194

More details:

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

1-(2-Methyl-1H-indol-3-yl)-2-(4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
1-(2-Methyl-1H-indol-3-yl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethanon [German] [ACD/IUPAC Name]
1-(2-Methyl-1H-indol-3-yl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethanone [ACD/IUPAC Name]
1-(2-Méthyl-1H-indol-3-yl)-2-[(4-méthyl-4H-1,2,4-triazol-3-yl)sulfanyl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(2-methyl-1H-indol-3-yl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]- [ACD/Index Name]
1-(2-methyl-1H-indol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
1-(2-methyl-1H-indol-3-yl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethanone
2-(4-methyl(1,2,4-triazol-3-ylthio))-1-(2-methylindol-3-yl)ethan-1-one
700856-83-3 [RN]

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

BAS 07100376 [DBID]
ChemDiv2_004738 [DBID]
MLS000528110 [DBID]
SMR000120684 [DBID]
ZINC00535781 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 558.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.0±3.0 kJ/mol
    Flash Point: 291.3±32.9 °C
    Index of Refraction: 1.707
    Molar Refractivity: 80.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.75
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 42.27
    ACD/KOC (pH 5.5): 507.61
    ACD/LogD (pH 7.4): 2.44
    ACD/BCF (pH 7.4): 42.28
    ACD/KOC (pH 7.4): 507.68
    Polar Surface Area: 89 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 54.6±7.0 dyne/cm
    Molar Volume: 207.5±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.61E-009  (Modified Grain method)
    Subcooled liquid VP: 3.23E-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):  137.2
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  675.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.541E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -12.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6727
   Biowin2 (Non-Linear Model)     :   0.2822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4690  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3438  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1104
   Biowin6 (MITI Non-Linear Model):   0.0279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4583
 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):  4.31E-005 Pa (3.23E-007 mm Hg)
  Log Koa (Koawin est  ): 14.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0697 
       Octanol/air (Koa) model:  62.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.716 
       Mackay model           :  0.848 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.1503 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.725 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.782 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.271E+004
      Log Koc:  4.515 

 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 = 0.291 (BCF = 1.955)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.308E+010  hours   (1.795E+009 days)
    Half-Life from Model Lake : 4.699E+011  hours   (1.958E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       8.87e-007       1.45         1000       
   Water     17.3            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.115           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

    Click to predict properties on the Chemicalize site


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