ChemSpider 2D Image | 1-(2,3-Dihydro-1H-indol-1-yl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethanone | C14H15N3OS

1-(2,3-Dihydro-1H-indol-1-yl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethanone

  • Molecular FormulaC14H15N3OS
  • Average mass273.353 Da
  • Monoisotopic mass273.093567 Da
  • ChemSpider ID643686

More details:

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

1-(2,3-dihydro-1H-indol-1-yl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-1-ethanone
1-(2,3-Dihydro-1H-indol-1-yl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethanon [German] [ACD/IUPAC Name]
1-(2,3-Dihydro-1H-indol-1-yl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethanone [ACD/IUPAC Name]
1-(2,3-Dihydro-1H-indol-1-yl)-2-[(1-méthyl-1H-imidazol-2-yl)sulfanyl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(2,3-dihydro-1H-indol-1-yl)-2-[(1-methyl-1H-imidazol-2-yl)thio]- [ACD/Index Name]
1-(2,3-dihydro-1H-indol-1-yl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethan-1-one
1-(2,3-dihydroindol-1-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone
1-(2,3-dihydroindol-1-yl)-2-[(1-methylimidazol-2-yl)sulfanyl]ethanone
1-{[(1-methyl-1H-imidazol-2-yl)thio]acetyl}indoline
1-indolinyl-2-(1-methylimidazol-2-ylthio)ethan-1-one
More...

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

Enamine_001792 [DBID]
ZINC00159583 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 531.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.7±3.0 kJ/mol
    Flash Point: 275.0±32.9 °C
    Index of Refraction: 1.676
    Molar Refractivity: 78.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 2.22
    ACD/BCF (pH 5.5): 27.24
    ACD/KOC (pH 5.5): 347.06
    ACD/LogD (pH 7.4): 2.32
    ACD/BCF (pH 7.4): 34.19
    ACD/KOC (pH 7.4): 435.73
    Polar Surface Area: 63 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 53.1±7.0 dyne/cm
    Molar Volume: 209.7±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.23E-009  (Modified Grain method)
    Subcooled liquid VP: 2.97E-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):  198.6
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  758.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.472E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -10.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8822
   Biowin2 (Non-Linear Model)     :   0.9165
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4660  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5903  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0887
   Biowin6 (MITI Non-Linear Model):   0.0392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5998
 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):  3.96E-005 Pa (2.97E-007 mm Hg)
  Log Koa (Koawin est  ): 12.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0758 
       Octanol/air (Koa) model:  0.586 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.732 
       Mackay model           :  0.858 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.3497 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.795 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  735.5
      Log Koc:  2.867 

 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 = 1.054 (BCF = 11.31)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.964E+008  hours   (2.068E+007 days)
    Half-Life from Model Lake : 5.415E+009  hours   (2.256E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       8.23e-005       1.23         1000       
   Water     18.6            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement