ChemSpider 2D Image | 2-Methyl-1,3-benzothiazol-3-ium | C8H8NS

2-Methyl-1,3-benzothiazol-3-ium

  • Molecular FormulaC8H8NS
  • Average mass150.220 Da
  • Monoisotopic mass150.037201 Da
  • ChemSpider ID3817302

  • Charge - Charge

More details:

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

2-Methyl-1,3-benzothiazol-3-ium [ACD/IUPAC Name]
2-Methyl-1,3-benzothiazol-3-ium [German] [ACD/IUPAC Name]
2-Méthyl-1,3-benzothiazol-3-ium [French] [ACD/IUPAC Name]
Benzothiazolium, 2-methyl- [ACD/Index Name]

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

Density:
Boiling Point: 238.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.6±3.0 kJ/mol
Flash Point: 102.2±0.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.91
ACD/KOC (pH 5.5): 521.62
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.92
ACD/KOC (pH 7.4): 521.69
Polar Surface Area: 42 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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0514  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  14 deg C
    BP  (exp database):  238 deg C
    VP  (exp database):  2.99E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  366.3
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  245.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.755E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -4.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7312
   Biowin2 (Non-Linear Model)     :   0.8126
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7946  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5639  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3426
   Biowin6 (MITI Non-Linear Model):   0.2701
 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):  3.99 Pa (0.0299 mm Hg)
  Log Koa (Koawin est  ): 7.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.53E-007 
       Octanol/air (Koa) model:  7.64E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.72E-005 
       Mackay model           :  6.02E-005 
       Octanol/air (Koa) model:  0.000611 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.4102 E-12 cm3/molecule-sec
      Half-Life =     0.581 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.972 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.37E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1613
      Log Koc:  3.208 

 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 = 1.392 (BCF = 24.63)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1733  hours   (72.2 days)
    Half-Life from Model Lake : 1.901E+004  hours   (792 days)

 Removal In Wastewater Treatment:
    Total removal:               3.92  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.04            13.9         1000       
   Water     25              360          1000       
   Soil      73.7            720          1000       
   Sediment  0.252           3.24e+003    0          
     Persistence Time: 484 hr

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