ChemSpider 2D Image | 2-(5-Methyl-imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-5-nitro-benzothiazole | C16H12N4O2S2

2-(5-Methyl-imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-5-nitro-benzothiazole

  • Molecular FormulaC16H12N4O2S2
  • Average mass356.422 Da
  • Monoisotopic mass356.040161 Da
  • ChemSpider ID1177259

More details:

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

2-(5-Methyl-imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-5-nitro-benzothiazole
2-{[(5-Methylimidazo[1,2-a]pyridin-2-yl)methyl]sulfanyl}-5-nitro-1,3-benzothiazol [German] [ACD/IUPAC Name]
2-{[(5-Methylimidazo[1,2-a]pyridin-2-yl)methyl]sulfanyl}-5-nitro-1,3-benzothiazole [ACD/IUPAC Name]
2-{[(5-Méthylimidazo[1,2-a]pyridin-2-yl)méthyl]sulfanyl}-5-nitro-1,3-benzothiazole [French] [ACD/IUPAC Name]
Benzothiazole, 2-[[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]thio]-5-nitro- [ACD/Index Name]
2-(((5-methylimidazo[1,2-a]pyridin-2-yl)methyl)thio)-5-nitrobenzo[d]thiazole
2-[(5-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-5-nitro-1,3-benzothiazole
328016-86-0 [RN]
MFCD01956431

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

MLS000588274 [DBID]
SMR000212108 [DBID]
ZINC01306118 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.789
    Molar Refractivity: 97.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.20
    ACD/LogD (pH 5.5): 1.98
    ACD/BCF (pH 5.5): 7.91
    ACD/KOC (pH 5.5): 54.96
    ACD/LogD (pH 7.4): 3.36
    ACD/BCF (pH 7.4): 192.32
    ACD/KOC (pH 7.4): 1336.92
    Polar Surface Area: 130 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 69.5±7.0 dyne/cm
    Molar Volume: 229.8±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-012  (Modified Grain method)
    Subcooled liquid VP: 5.78E-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):  0.008463
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0945 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.385E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -15.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3275
   Biowin2 (Non-Linear Model)     :   0.0183
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1671  (months      )
   Biowin4 (Primary Survey Model) :   3.1566  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4925
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4251
 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):  7.71E-008 Pa (5.78E-010 mm Hg)
  Log Koa (Koawin est  ): 20.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.9 
       Octanol/air (Koa) model:  4.39E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.9295 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.061 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.56E+005
      Log Koc:  5.193 

 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 = 3.200 (BCF = 1586)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.865E+013  hours   (2.861E+012 days)
    Half-Life from Model Lake :  7.49E+014  hours   (3.121E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       1.53e-007       2.12         1000       
   Water     5.88            1.44e+003    1000       
   Soil      73.2            2.88e+003    1000       
   Sediment  20.9            1.3e+004     0          
     Persistence Time: 3.59e+003 hr

    Click to predict properties on the Chemicalize site


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