ChemSpider 2D Image | 2-{[(3-Bromo-6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]sulfanyl}-1H-benzimidazole | C15H10BrClN4S

2-{[(3-Bromo-6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]sulfanyl}-1H-benzimidazole

  • Molecular FormulaC15H10BrClN4S
  • Average mass393.689 Da
  • Monoisotopic mass391.949799 Da
  • ChemSpider ID2669638

More details:






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

1H-Benzimidazole, 2-[[(3-bromo-6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]thio]- [ACD/Index Name]
2-{[(3-Brom-6-chlorimidazo[1,2-a]pyridin-2-yl)methyl]sulfanyl}-1H-benzimidazol [German] [ACD/IUPAC Name]
2-{[(3-Bromo-6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]sulfanyl}-1H-benzimidazole [ACD/IUPAC Name]
2-{[(3-Bromo-6-chloroimidazo[1,2-a]pyridin-2-yl)méthyl]sulfanyl}-1H-benzimidazole [French] [ACD/IUPAC Name]
2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-bromo-6-chloroimidazo[1,2-a]pyridine
2-(3-Bromo-6-chloro-imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-1H-benzoimidazole
324540-80-9 [RN]
AC1MOXEA
AGN-PC-0KU7EC
AKOS003614931
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02267129 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.799
Molar Refractivity: 94.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1162.07
ACD/KOC (pH 5.5): 5056.03
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1498.31
ACD/KOC (pH 7.4): 6518.98
Polar Surface Area: 71 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 65.5±7.0 dyne/cm
Molar Volume: 221.3±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.92E-014  (Modified Grain method)
    Subcooled liquid VP: 3.42E-011 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):  0.006526
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015492 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.287E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -13.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.749
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2674
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9866  (months      )
   Biowin4 (Primary Survey Model) :   2.9609  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2843
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2415
 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):  4.56E-009 Pa (3.42E-011 mm Hg)
  Log Koa (Koawin est  ): 18.749
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  658 
       Octanol/air (Koa) model:  1.38E+006 
   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    :  2.425E+004
      Log Koc:  4.385 

 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 = 3.448 (BCF = 2805)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.086E+012  hours   (4.524E+010 days)
    Half-Life from Model Lake : 1.184E+013  hours   (4.935E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       0.000169        1.24         1000       
   Water     4.53            1.44e+003    1000       
   Soil      64.2            2.88e+003    1000       
   Sediment  31.3            1.3e+004     0          
     Persistence Time: 4.07e+003 hr




                    

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