ChemSpider 2D Image | 5-Methyl-2-(methylsulfanyl)-1,3-benzothiazole | C9H9NS2

5-Methyl-2-(methylsulfanyl)-1,3-benzothiazole

  • Molecular FormulaC9H9NS2
  • Average mass195.305 Da
  • Monoisotopic mass195.017639 Da
  • ChemSpider ID8830833

More details:

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

3622-48-8 [RN]
5-Methyl-2-(methylsulfanyl)-1,3-benzothiazol [German] [ACD/IUPAC Name]
5-Methyl-2-(methylsulfanyl)-1,3-benzothiazole [ACD/IUPAC Name]
5-Méthyl-2-(méthylsulfanyl)-1,3-benzothiazole [French] [ACD/IUPAC Name]
Benzothiazole, 5-methyl-2-(methylthio)- [ACD/Index Name]
5-methyl-2-(methylthio)benzo[d]thiazole
5-METHYL-2-(METHYLTHIO)BENZOTHIAZOLE
BENZO[D]THIAZOLE,5-METHYL-2-(METHYLTHIO)-
Benzothiazole, 5-methyl-2-(methylthio)- (7CI,8CI,9CI)
MFCD00186259

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

Density: 1.3±0.1 g/cm3
Boiling Point: 319.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 147.2±25.9 °C
Index of Refraction: 1.673
Molar Refractivity: 57.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 208.95
ACD/KOC (pH 5.5): 1593.23
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 208.98
ACD/KOC (pH 7.4): 1593.43
Polar Surface Area: 66 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 153.5±5.0 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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.43E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000552 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):  27.77
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.161 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.726E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -6.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7092
   Biowin2 (Non-Linear Model)     :   0.6927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6927  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4974  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1977
   Biowin6 (MITI Non-Linear Model):   0.0813
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0984
 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):  0.0736 Pa (0.000552 mm Hg)
  Log Koa (Koawin est  ): 10.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.08E-005 
       Octanol/air (Koa) model:  0.00294 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00147 
       Mackay model           :  0.00325 
       Octanol/air (Koa) model:  0.191 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.1145 E-12 cm3/molecule-sec
      Half-Life =     0.410 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.915 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00236 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5049
      Log Koc:  3.703 

 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 = 2.204 (BCF = 160.1)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.819E+004  hours   (2841 days)
    Half-Life from Model Lake :  7.44E+005  hours   (3.1E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.0705          9.83         1000       
   Water     12.4            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  1.7             8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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