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ChemSpider 2D Image | 3-Bromo-2-{[(4-methylphenyl)sulfanyl]methyl}imidazo[1,2-a]pyridine | C15H13BrN2S

3-Bromo-2-{[(4-methylphenyl)sulfanyl]methyl}imidazo[1,2-a]pyridine

  • Molecular FormulaC15H13BrN2S
  • Average mass333.246 Da
  • Monoisotopic mass331.998260 Da
  • ChemSpider ID799797

More details:

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

3-Brom-2-{[(4-methylphenyl)sulfanyl]methyl}imidazo[1,2-a]pyridin [German] [ACD/IUPAC Name]
3-Bromo-2-{[(4-methylphenyl)sulfanyl]methyl}imidazo[1,2-a]pyridine [ACD/IUPAC Name]
3-Bromo-2-{[(4-méthylphényl)sulfanyl]méthyl}imidazo[1,2-a]pyridine [French] [ACD/IUPAC Name]
Imidazo[1,2-a]pyridine, 3-bromo-2-[[(4-methylphenyl)thio]methyl]- [ACD/Index Name]
325778-80-1 [RN]
3-bromo-2-((p-tolylthio)methyl)imidazo[1,2-a]pyridine
3-bromo-2-[(4-methylphenyl)sulfanylmethyl]imidazo[1,2-a]pyridine

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

ZINC00501760 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.672
    Molar Refractivity: 86.2±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.33
    ACD/LogD (pH 5.5): 3.77
    ACD/BCF (pH 5.5): 286.75
    ACD/KOC (pH 5.5): 1243.92
    ACD/LogD (pH 7.4): 4.47
    ACD/BCF (pH 7.4): 1441.24
    ACD/KOC (pH 7.4): 6252.09
    Polar Surface Area: 43 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 48.8±7.0 dyne/cm
    Molar Volume: 230.3±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.05E-009  (Modified Grain method)
    Subcooled liquid VP: 3.02E-007 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):  0.1549
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033065 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.713E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -9.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5332
   Biowin2 (Non-Linear Model)     :   0.0560
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2519  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1449  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0610
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3065
 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):  4.03E-005 Pa (3.02E-007 mm Hg)
  Log Koa (Koawin est  ): 14.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0745 
       Octanol/air (Koa) model:  83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.729 
       Mackay model           :  0.856 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.4373 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.793 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.715E+004
      Log Koc:  4.570 

 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 = 3.540 (BCF = 3468)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.568E+007  hours   (1.903E+006 days)
    Half-Life from Model Lake : 4.983E+008  hours   (2.076E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  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       0.000539        5.19         1000       
   Water     5.41            900          1000       
   Soil      59.4            1.8e+003     1000       
   Sediment  35.2            8.1e+003     0          
     Persistence Time: 2.76e+003 hr

    Click to predict properties on the Chemicalize site


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