ChemSpider 2D Image | 2-{[(3-Chloroimidazo[1,2-a]pyridin-2-yl)methyl]sulfanyl}-1H-benzimidazole | C15H11ClN4S

2-{[(3-Chloroimidazo[1,2-a]pyridin-2-yl)methyl]sulfanyl}-1H-benzimidazole

  • Molecular FormulaC15H11ClN4S
  • Average mass314.793 Da
  • Monoisotopic mass314.039307 Da
  • ChemSpider ID611938

More details:

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

1H-Benzimidazole, 2-[[(3-chloroimidazo[1,2-a]pyridin-2-yl)methyl]thio]- [ACD/Index Name]
2-{[(3-Chlorimidazo[1,2-a]pyridin-2-yl)methyl]sulfanyl}-1H-benzimidazol [German] [ACD/IUPAC Name]
2-{[(3-Chloroimidazo[1,2-a]pyridin-2-yl)methyl]sulfanyl}-1H-benzimidazole [ACD/IUPAC Name]
2-{[(3-Chloroimidazo[1,2-a]pyridin-2-yl)méthyl]sulfanyl}-1H-benzimidazole [French] [ACD/IUPAC Name]
2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-chloroimidazo[1,2-a]pyridine
2-[(3-chloro-4-hydroimidazo[1,2-a]pyridin-2-yl)methylthio]benzimidazole
303016-24-2 [RN]
AC1LDVFV
AGN-PC-0JV5JV
AKOS002378564
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00083740 [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: 1.773
    Molar Refractivity: 87.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.29
    ACD/LogD (pH 5.5): 3.44
    ACD/BCF (pH 5.5): 169.18
    ACD/KOC (pH 5.5): 903.21
    ACD/LogD (pH 7.4): 4.05
    ACD/BCF (pH 7.4): 703.41
    ACD/KOC (pH 7.4): 3755.34
    Polar Surface Area: 71 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 62.1±7.0 dyne/cm
    Molar Volume: 208.8±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.52E-013  (Modified Grain method)
    Subcooled liquid VP: 2.16E-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):  0.1127
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25543 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.764E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -12.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4153
   Biowin2 (Non-Linear Model)     :   0.0300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2969  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2282  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2082
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3370
 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):  2.88E-008 Pa (2.16E-010 mm Hg)
  Log Koa (Koawin est  ): 17.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  104 
       Octanol/air (Koa) model:  7.08E+004 
   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 = 207.2852 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 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    :  1.497E+004
      Log Koc:  4.175 

 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 = 2.763 (BCF = 578.9)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.876E+011  hours   (1.615E+010 days)
    Half-Life from Model Lake : 4.228E+012  hours   (1.762E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.000128        1.24         1000       
   Water     10              900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  7.52            8.1e+003     0          
     Persistence Time: 1.99e+003 hr

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