ChemSpider 2D Image | 2-Isopropyl-1,3-benzothiazole | C10H11NS

2-Isopropyl-1,3-benzothiazole

  • Molecular FormulaC10H11NS
  • Average mass177.266 Da
  • Monoisotopic mass177.061218 Da
  • ChemSpider ID10582545

More details:

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

17626-86-7 [RN]
2-Isopropyl-1,3-benzothiazol [German] [ACD/IUPAC Name]
2-Isopropyl-1,3-benzothiazole [ACD/IUPAC Name]
2-Isopropyl-1,3-benzothiazole [French] [ACD/IUPAC Name]
Benzothiazole, 2-(1-methylethyl)- [ACD/Index Name]
2-(1-METHYLETHYL)-BENZOTHIAZOLE
2-(propan-2-yl)-1,3-benzothiazole
2-isopropylbenzo[d]thiazole
BENZO[D]THIAZOLE,2-(ISOPROPYL)-
Benzothiazole, 2-(1-methylethyl)- (9CI)
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 255.8±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.3±3.0 kJ/mol
    Flash Point: 106.6±7.6 °C
    Index of Refraction: 1.618
    Molar Refractivity: 54.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.29
    ACD/LogD (pH 5.5): 3.29
    ACD/BCF (pH 5.5): 186.67
    ACD/KOC (pH 5.5): 1469.70
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 186.69
    ACD/KOC (pH 7.4): 1469.86
    Polar Surface Area: 41 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 44.4±3.0 dyne/cm
    Molar Volume: 156.3±3.0 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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0012  (Modified Grain method)
    Subcooled liquid VP: 0.0036 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):  45.54
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.273 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.27E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.146E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -4.527  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7178
   Biowin2 (Non-Linear Model)     :   0.7443
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7326  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5235  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2087
   Biowin6 (MITI Non-Linear Model):   0.1406
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2139
 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):  0.48 Pa (0.0036 mm Hg)
  Log Koa (Koawin est  ): 8.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.25E-006 
       Octanol/air (Koa) model:  3.44E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000226 
       Mackay model           :  0.0005 
       Octanol/air (Koa) model:  0.00275 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8818 E-12 cm3/molecule-sec
      Half-Life =     0.566 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.798 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000363 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4920
      Log Koc:  3.692 

 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 = 2.091 (BCF = 123.4)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  7.27E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1074  hours   (44.73 days)
    Half-Life from Model Lake : 1.182E+004  hours   (492.7 days)

 Removal In Wastewater Treatment:
    Total removal:              16.09  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.465           13.6         1000       
   Water     17.3            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  1.67            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

    Click to predict properties on the Chemicalize site


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