ChemSpider 2D Image | 2-(1H-Benzoimidazol-2-ylsulfanyl)-N-benzothiazol-2-yl-propionamide | C17H14N4OS2

2-(1H-Benzoimidazol-2-ylsulfanyl)-N-benzothiazol-2-yl-propionamide

  • Molecular FormulaC17H14N4OS2
  • Average mass354.449 Da
  • Monoisotopic mass354.060913 Da
  • ChemSpider ID2260573

More details:

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

2-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(1,3-benzothiazol-2-yl)propanamide
2-(1H-Benzimidazol-2-ylsulfanyl)-N-(1,3-benzothiazol-2-yl)propanamid [German] [ACD/IUPAC Name]
2-(1H-Benzimidazol-2-ylsulfanyl)-N-(1,3-benzothiazol-2-yl)propanamide [ACD/IUPAC Name]
2-(1H-Benzimidazol-2-ylsulfanyl)-N-(1,3-benzothiazol-2-yl)propanamide [French] [ACD/IUPAC Name]
2-(1H-Benzoimidazol-2-ylsulfanyl)-N-benzothiazol-2-yl-propionamide
Propanamide, 2-(1H-benzimidazol-2-ylthio)-N-2-benzothiazolyl- [ACD/Index Name]
2-(1H-benzimidazol-2-ylthio)-N-1,3-benzothiazol-2-ylpropanamide
838890-12-3 [RN]

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

BAS 12239956 [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: 1.766
    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: 4.59
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 519.48
    ACD/KOC (pH 5.5): 2981.77
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 549.75
    ACD/KOC (pH 7.4): 3155.51
    Polar Surface Area: 124 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 83.2±5.0 dyne/cm
    Molar Volume: 241.3±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-015  (Modified Grain method)
    Subcooled liquid VP: 2.31E-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):  0.1777
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6274 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.25E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.769E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -17.472  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7890
   Biowin2 (Non-Linear Model)     :   0.6608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3617  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5418  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2002
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7407
 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):  3.08E-010 Pa (2.31E-012 mm Hg)
  Log Koa (Koawin est  ): 21.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74E+003 
       Octanol/air (Koa) model:  7.11E+008 
   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 = 211.8794 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 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    :  1.151E+005
      Log Koc:  5.061 

 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 = 2.371 (BCF = 234.7)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  8.25E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.336E+016  hours   (5.567E+014 days)
    Half-Life from Model Lake : 1.458E+017  hours   (6.073E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       4.75e-007       1.21         1000       
   Water     11              900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.52            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement