ChemSpider 2D Image | 4-methyl-2-mercaptobenzothiazole | C8H7NS2

4-methyl-2-mercaptobenzothiazole

  • Molecular FormulaC8H7NS2
  • Average mass181.278 Da
  • Monoisotopic mass181.001984 Da
  • ChemSpider ID4312355

More details:

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

2(3H)-Benzothiazolethione, 4-methyl- [ACD/Index Name]
2268-77-1 [RN]
4-Methyl-1,3-benzothiazol-2(3H)-thion [German] [ACD/IUPAC Name]
4-Methyl-1,3-benzothiazole-2(3H)-thione [ACD/IUPAC Name]
4-Méthyl-1,3-benzothiazole-2(3H)-thione [French] [ACD/IUPAC Name]
4-methyl-2-mercaptobenzothiazole
4-Methylbenzo[d]thiazole-2(3H)-thione
2(3H)-Benzothiazolethione, 4-methyl- (9CI)
2-Mercapto-4-methylbenzothiazole
4-methyl-3H-1,3-benzothiazole-2-thione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC503426 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 308.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.9±3.0 kJ/mol
    Flash Point: 140.5±25.9 °C
    Index of Refraction: 1.743
    Molar Refractivity: 52.7±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 2.65
    ACD/BCF (pH 5.5): 60.78
    ACD/KOC (pH 5.5): 658.33
    ACD/LogD (pH 7.4): 2.65
    ACD/BCF (pH 7.4): 60.47
    ACD/KOC (pH 7.4): 654.87
    Polar Surface Area: 69 Å2
    Polarizability: 20.9±0.5 10-24cm3
    Surface Tension: 70.7±5.0 dyne/cm
    Molar Volume: 130.3±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000128 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):  506.9
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2569.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.411E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -3.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7955
   Biowin2 (Non-Linear Model)     :   0.8830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6770  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7113  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1955
   Biowin6 (MITI Non-Linear Model):   0.1651
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1780
 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):  0.0171 Pa (0.000128 mm Hg)
  Log Koa (Koawin est  ): 5.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000176 
       Octanol/air (Koa) model:  1.07E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00631 
       Mackay model           :  0.0139 
       Octanol/air (Koa) model:  8.59E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.9010 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.381 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.39
      Log Koc:  1.549 

 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 = 1.130 (BCF = 13.49)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       60.2  hours   (2.508 days)
    Half-Life from Model Lake :      769.6  hours   (32.07 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  percent
    Total to Air:                0.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.288           4.76         1000       
   Water     24.3            900          1000       
   Soil      75.3            1.8e+003     1000       
   Sediment  0.161           8.1e+003     0          
     Persistence Time: 857 hr

    Click to predict properties on the Chemicalize site


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