ChemSpider 2D Image | Acetamide, N-2-benzothiazolyl-2-[(5-methyl-1H-benzimidazol-2-yl)thio]- | C17H14N4OS2

Acetamide, N-2-benzothiazolyl-2-[(5-methyl-1H-benzimidazol-2-yl)thio]-

  • Molecular FormulaC17H14N4OS2
  • Average mass354.449 Da
  • Monoisotopic mass354.060913 Da
  • ChemSpider ID892240

More details:

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

Acetamide, N-2-benzothiazolyl-2-[(5-methyl-1H-benzimidazol-2-yl)thio]-
N-(1,3-benzothiazol-2-yl)-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamide
330950-78-2 [RN]
AC1LK7BE
AGN-PC-0JZP1V
MFCD01872163
MolPort-000-788-009
N-(1,3-benzothiazol-2-yl)-2-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
N-(1,3-benzothiazol-2-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
N-1,3-benzothiazol-2-yl-2-[(5-methyl-1H-benzimidazol-2-yl)thio]acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2228/0093825 [DBID]
BAS 02504404 [DBID]
BIM-0043689.P001 [DBID]
CBMicro_043751 [DBID]
ZINC00709345 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.771
    Molar Refractivity: 99.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.70
    ACD/LogD (pH 5.5): 3.79
    ACD/BCF (pH 5.5): 429.81
    ACD/KOC (pH 5.5): 2569.12
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 471.08
    ACD/KOC (pH 7.4): 2815.82
    Polar Surface Area: 124 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 84.8±5.0 dyne/cm
    Molar Volume: 240.2±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-015  (Modified Grain method)
    Subcooled liquid VP: 1.51E-012 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):  0.1396
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.273 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.86E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.830E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -17.552  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8441
   Biowin2 (Non-Linear Model)     :   0.7787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2891  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4747  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0643
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7456
 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):  2.01E-010 Pa (1.51E-012 mm Hg)
  Log Koa (Koawin est  ): 21.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E+004 
       Octanol/air (Koa) model:  1.15E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.3238 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.720 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.128E+005
      Log Koc:  5.052 

 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 = 2.470 (BCF = 295.4)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  6.86E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.605E+016  hours   (6.686E+014 days)
    Half-Life from Model Lake :  1.75E+017  hours   (7.293E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       6.15e-007       1.44         1000       
   Water     10.8            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  3.36            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

    Click to predict properties on the Chemicalize site


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