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ChemSpider 2D Image | 5-Bromo-6-{[(4-methylphenyl)sulfanyl]methyl}imidazo[2,1-b][1,3]thiazole | C13H11BrN2S2

5-Bromo-6-{[(4-methylphenyl)sulfanyl]methyl}imidazo[2,1-b][1,3]thiazole

  • Molecular FormulaC13H11BrN2S2
  • Average mass339.274 Da
  • Monoisotopic mass337.954681 Da
  • ChemSpider ID825234

More details:






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

5-Brom-6-{[(4-methylphenyl)sulfanyl]methyl}imidazo[2,1-b][1,3]thiazol [German] [ACD/IUPAC Name]
5-Bromo-6-{[(4-methylphenyl)sulfanyl]methyl}imidazo[2,1-b][1,3]thiazole [ACD/IUPAC Name]
5-Bromo-6-{[(4-méthylphényl)sulfanyl]méthyl}imidazo[2,1-b][1,3]thiazole [French] [ACD/IUPAC Name]
Imidazo[2,1-b]thiazole, 5-bromo-6-[[(4-methylphenyl)thio]methyl]- [ACD/Index Name]
5-BROMO-6-[(4-METHYLPHENYL)SULFANYLMETHYL]IMIDAZO[2,1-B][1,3]THIAZOLE

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

ZINC00550404 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.730
Molar Refractivity: 84.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 2186.71
ACD/KOC (pH 5.5): 8536.72
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2203.00
ACD/KOC (pH 7.4): 8600.31
Polar Surface Area: 71 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 55.7±7.0 dyne/cm
Molar Volume: 212.6±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-009  (Modified Grain method)
    Subcooled liquid VP: 2.17E-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):  0.203
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.084059 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.609E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -9.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5304
   Biowin2 (Non-Linear Model)     :   0.0517
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2386  (months      )
   Biowin4 (Primary Survey Model) :   3.1362  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0953
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1156
 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):  2.89E-005 Pa (2.17E-007 mm Hg)
  Log Koa (Koawin est  ): 14.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.104 
       Octanol/air (Koa) model:  101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.789 
       Mackay model           :  0.892 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0045 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.841 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.014E+004
      Log Koc:  4.304 

 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 = 3.402 (BCF = 2521)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.491E+007  hours   (3.538E+006 days)
    Half-Life from Model Lake : 9.263E+008  hours   (3.86E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       0.000274        9.17         1000       
   Water     4.77            1.44e+003    1000       
   Soil      66              2.88e+003    1000       
   Sediment  29.3            1.3e+004     0          
     Persistence Time: 3.98e+003 hr




                    

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