ChemSpider 2D Image | 6-Isothiocyanato-5-methyl-2-(2-methyl-2-propanyl)-1,3-benzothiazole | C13H14N2S2

6-Isothiocyanato-5-methyl-2-(2-methyl-2-propanyl)-1,3-benzothiazole

  • Molecular FormulaC13H14N2S2
  • Average mass262.394 Da
  • Monoisotopic mass262.059845 Da
  • ChemSpider ID8620855

More details:

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

6-Isothiocyanato-5-methyl-2-(2-methyl-2-propanyl)-1,3-benzothiazol [German] [ACD/IUPAC Name]
6-Isothiocyanato-5-methyl-2-(2-methyl-2-propanyl)-1,3-benzothiazole [ACD/IUPAC Name]
6-Isothiocyanato-5-méthyl-2-(2-méthyl-2-propanyl)-1,3-benzothiazole [French] [ACD/IUPAC Name]
Benzothiazole, 2-(1,1-dimethylethyl)-6-isothiocyanato-5-methyl- [ACD/Index Name]
115989-17-8 [RN]
2-tert-Butyl-6-isothiocyanato-5-methylbenzothiazole
BENZOTHIAZOLE,2-(1,1-DIMETHYLETHYL)-6-ISOTHIOCYANATO-5-METHYL-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 390.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 189.8±24.6 °C
Index of Refraction: 1.633
Molar Refractivity: 78.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2832.69
ACD/KOC (pH 5.5): 10296.15
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2832.80
ACD/KOC (pH 7.4): 10296.56
Polar Surface Area: 86 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 39.3±7.0 dyne/cm
Molar Volume: 219.4±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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-006  (Modified Grain method)
    Subcooled liquid VP: 2.28E-005 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):  0.1632
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43917 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.623E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -5.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4934
   Biowin2 (Non-Linear Model)     :   0.1343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3324  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2472  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0583
   Biowin6 (MITI Non-Linear Model):   0.0172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2995
 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):  0.00304 Pa (2.28E-005 mm Hg)
  Log Koa (Koawin est  ): 11.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000987 
       Octanol/air (Koa) model:  0.0353 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0344 
       Mackay model           :  0.0732 
       Octanol/air (Koa) model:  0.739 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5554 E-12 cm3/molecule-sec
      Half-Life =     0.609 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.311 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0538 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5386
      Log Koc:  3.731 

 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 = 3.891 (BCF = 7785)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6120  hours   (255 days)
    Half-Life from Model Lake :  6.69E+004  hours   (2788 days)

 Removal In Wastewater Treatment:
    Total removal:              91.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.21  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       0.169           14.6         1000       
   Water     4.03            900          1000       
   Soil      39.8            1.8e+003     1000       
   Sediment  56              8.1e+003     0          
     Persistence Time: 2.63e+003 hr

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