ChemSpider 2D Image | 5-Methyl-1H-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-4-ium | C9H8N3S

5-Methyl-1H-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-4-ium

  • Molecular FormulaC9H8N3S
  • Average mass190.244 Da
  • Monoisotopic mass190.043350 Da
  • ChemSpider ID395823

  • Charge - Charge

More details:

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

1H-1,2,4-Triazolo[3,4-b]benzothiazol-4-ium, 5-methyl- [ACD/Index Name]
5-Methyl-1H-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-4-ium [ACD/IUPAC Name]
5-Methyl-1H-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-4-ium [German] [ACD/IUPAC Name]
5-Méthyl-1H-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-4-ium [French] [ACD/IUPAC Name]
12-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-5-ium
5-Methyl-1,2,4-triazolo[3,4-b]benzothiazole
AHI
BEA
tricyclazole [ANSI] [BSI] [ISO]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 61 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.68E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000518 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):  64.02
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  990.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.209E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -8.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7121
   Biowin2 (Non-Linear Model)     :   0.7107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7061  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5062  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2235
   Biowin6 (MITI Non-Linear Model):   0.1044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0826
 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):  0.0691 Pa (0.000518 mm Hg)
  Log Koa (Koawin est  ): 10.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34E-005 
       Octanol/air (Koa) model:  0.00446 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00157 
       Mackay model           :  0.00346 
       Octanol/air (Koa) model:  0.263 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.2251 E-12 cm3/molecule-sec
      Half-Life =     0.442 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.298 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.012E+004
      Log Koc:  4.005 

 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 = 0.904 (BCF = 8.018)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.972E+006  hours   (2.072E+005 days)
    Half-Life from Model Lake : 5.424E+007  hours   (2.26E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       0.00151         10.6         1000       
   Water     21.7            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  0.0921          8.1e+003     0          
     Persistence Time: 1.46e+003 hr

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