ChemSpider 2D Image | 3-{[(1-Methyl-1H-imidazol-2-yl)sulfanyl]methyl}-1,3-benzothiazole-2(3H)-thione | C12H11N3S3

3-{[(1-Methyl-1H-imidazol-2-yl)sulfanyl]methyl}-1,3-benzothiazole-2(3H)-thione

  • Molecular FormulaC12H11N3S3
  • Average mass293.431 Da
  • Monoisotopic mass293.011505 Da
  • ChemSpider ID359933

More details:

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

2(3H)-Benzothiazolethione, 3-[[(1-methyl-1H-imidazol-2-yl)thio]methyl]- [ACD/Index Name]
3-{[(1-Methyl-1H-imidazol-2-yl)sulfanyl]methyl}-1,3-benzothiazol-2(3H)-thion [German] [ACD/IUPAC Name]
3-{[(1-Methyl-1H-imidazol-2-yl)sulfanyl]methyl}-1,3-benzothiazole-2(3H)-thione [ACD/IUPAC Name]
3-{[(1-Méthyl-1H-imidazol-2-yl)sulfanyl]méthyl}-1,3-benzothiazole-2(3H)-thione [French] [ACD/IUPAC Name]
3-(1-Methyl-1H-imidazol-2-ylsulfanylmethyl)-3H-benzothiazole -2-thione
3-[(1-methylimidazol-2-ylthio)methyl]-3-hydrobenzothiazole-2-thione

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

NSC725071 [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: 488.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±3.0 kJ/mol
Flash Point: 249.4±31.5 °C
Index of Refraction: 1.763
Molar Refractivity: 83.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 60.86
ACD/KOC (pH 5.5): 627.67
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.04
ACD/KOC (pH 7.4): 743.01
Polar Surface Area: 104 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 58.1±7.0 dyne/cm
Molar Volume: 203.4±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-010  (Modified Grain method)
    Subcooled liquid VP: 2.8E-008 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):  20.68
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  505.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.302E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -3.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6874
   Biowin2 (Non-Linear Model)     :   0.4629
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5040  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6180  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1051
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2099
 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):  3.73E-006 Pa (2.8E-008 mm Hg)
  Log Koa (Koawin est  ): 7.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.804 
       Octanol/air (Koa) model:  3.18E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.000255 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 267.8884 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.747 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  205
      Log Koc:  2.312 

 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 = 1.835 (BCF = 68.43)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      274.3  hours   (11.43 days)
    Half-Life from Model Lake :       3136  hours   (130.7 days)

 Removal In Wastewater Treatment:
    Total removal:               9.25  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0425          0.958        1000       
   Water     18              900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.796           8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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