ChemSpider 2D Image | 3-Isobutylsulfanyl-benzo[4,5]thiazolo[2,3-c][1,2,4]triazole | C12H13N3S2

3-Isobutylsulfanyl-benzo[4,5]thiazolo[2,3-c][1,2,4]triazole

  • Molecular FormulaC12H13N3S2
  • Average mass263.382 Da
  • Monoisotopic mass263.055084 Da
  • ChemSpider ID625403

More details:

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

1,2,4-Triazolo[3,4-b]benzothiazole, 3-[(2-methylpropyl)thio]- [ACD/Index Name]
3-(Isobutylsulfanyl)[1,2,4]triazolo[3,4-b][1,3]benzothiazol [German] [ACD/IUPAC Name]
3-(Isobutylsulfanyl)[1,2,4]triazolo[3,4-b][1,3]benzothiazole [ACD/IUPAC Name]
3-(Isobutylsulfanyl)[1,2,4]triazolo[3,4-b][1,3]benzothiazole [French] [ACD/IUPAC Name]
3-Isobutylsulfanyl-benzo[4,5]thiazolo[2,3-c][1,2,4]triazole
1-(2-methylpropylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
3-(2-methylpropylthio)-4-hydro-1,2,4-triazolo[3,4-b]benzothiazole
3-(isobutylthio)[1,2,4]triazolo[3,4-b][1,3]benzothiazole
3-[(2-methylpropyl)sulfanyl][1,2,4]triazolo[3,4-b][1,3]benzothiazole
328022-28-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01152537 [DBID]
ChemDiv3_002520 [DBID]
ZINC00114781 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.737
    Molar Refractivity: 75.5±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.52
    ACD/LogD (pH 5.5): 3.73
    ACD/BCF (pH 5.5): 401.02
    ACD/KOC (pH 5.5): 2540.65
    ACD/LogD (pH 7.4): 3.73
    ACD/BCF (pH 7.4): 401.04
    ACD/KOC (pH 7.4): 2540.79
    Polar Surface Area: 84 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 54.8±7.0 dyne/cm
    Molar Volume: 187.8±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-007  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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):  0.5088
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.323 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.802E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -9.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6222
   Biowin2 (Non-Linear Model)     :   0.3249
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6171  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4677  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0390
   Biowin6 (MITI Non-Linear Model):   0.0144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1554
 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):  0.00227 Pa (1.7E-005 mm Hg)
  Log Koa (Koawin est  ): 13.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00132 
       Octanol/air (Koa) model:  7.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0456 
       Mackay model           :  0.0957 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.7620 E-12 cm3/molecule-sec
      Half-Life =     0.515 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.182 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0707 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.029E+005
      Log Koc:  5.012 

 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 = 2.440 (BCF = 275.5)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.502E+007  hours   (3.959E+006 days)
    Half-Life from Model Lake : 1.037E+009  hours   (4.319E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       7.6e-005        12.4         1000       
   Water     10.8            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  3.08            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

    Click to predict properties on the Chemicalize site


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