ChemSpider 2D Image | 2-(1H-Benzimidazol-2-ylthio)-1-(2,3-dihydro-1H-indol-1-yl)ethanone | C17H15N3OS

2-(1H-Benzimidazol-2-ylthio)-1-(2,3-dihydro-1H-indol-1-yl)ethanone

  • Molecular FormulaC17H15N3OS
  • Average mass309.385 Da
  • Monoisotopic mass309.093567 Da
  • ChemSpider ID621240

More details:

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

2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,3-dihydro-1H-indol-1-yl)-1-ethanone
2-(1H-Benzimidazol-2-ylsulfanyl)-1-(2,3-dihydro-1H-indol-1-yl)ethanon [German] [ACD/IUPAC Name]
2-(1H-Benzimidazol-2-ylsulfanyl)-1-(2,3-dihydro-1H-indol-1-yl)ethanone [ACD/IUPAC Name]
2-(1H-Benzimidazol-2-ylsulfanyl)-1-(2,3-dihydro-1H-indol-1-yl)éthanone [French] [ACD/IUPAC Name]
2-(1H-Benzimidazol-2-ylthio)-1-(2,3-dihydro-1H-indol-1-yl)ethanone
330829-56-6 [RN]
Ethanone, 2-(1H-benzimidazol-2-ylthio)-1-(2,3-dihydro-1H-indol-1-yl)- [ACD/Index Name]
1H-indole, 1-[(1H-benzimidazol-2-ylthio)acetyl]-2,3-dihydro-
2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)ethanone
2-(1H-Benzoimidazol-2-ylsulfanyl)-1-(2,3-dihydro-indol-1-yl)-ethanone
More...

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

BAS 02588996 [DBID]
ZINC00104849 [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: 604.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.8±3.0 kJ/mol
    Flash Point: 319.1±34.3 °C
    Index of Refraction: 1.745
    Molar Refractivity: 89.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.16
    ACD/LogD (pH 5.5): 3.06
    ACD/BCF (pH 5.5): 120.51
    ACD/KOC (pH 5.5): 1043.85
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 133.17
    ACD/KOC (pH 7.4): 1153.47
    Polar Surface Area: 74 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 77.0±5.0 dyne/cm
    Molar Volume: 220.2±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.5E-012  (Modified Grain method)
    Subcooled liquid VP: 9.35E-010 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):  35.68
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.852 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.93E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.134E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -12.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8651
   Biowin2 (Non-Linear Model)     :   0.8680
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3864  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0025
   Biowin6 (MITI Non-Linear Model):   0.0177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7110
 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):  1.25E-007 Pa (9.35E-010 mm Hg)
  Log Koa (Koawin est  ): 15.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.1 
       Octanol/air (Koa) model:  547 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.3409 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4940
      Log Koc:  3.694 

 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 = 1.538 (BCF = 34.48)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  8.93E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.153E+011  hours   (4.805E+009 days)
    Half-Life from Model Lake : 1.258E+012  hours   (5.242E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       0.000105        1.14         1000       
   Water     13.2            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.247           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement