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

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

  • Molecular FormulaC12H13N3S2
  • Average mass263.382 Da
  • Monoisotopic mass263.055084 Da
  • ChemSpider ID1466954

More details:

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

1,2,4-Triazolo[3,4-b]benzothiazole, 3-(butylthio)- [ACD/Index Name]
3-(Butylsulfanyl)[1,2,4]triazolo[3,4-b][1,3]benzothiazol [German] [ACD/IUPAC Name]
3-(Butylsulfanyl)[1,2,4]triazolo[3,4-b][1,3]benzothiazole [ACD/IUPAC Name]
3-(Butylsulfanyl)[1,2,4]triazolo[3,4-b][1,3]benzothiazole [French] [ACD/IUPAC Name]
3-Butylsulfanyl-benzo[4,5]thiazolo[2,3-c][1,2,4]triazole
1-BUTYLSULFANYL-[1,2,4]TRIAZOLO[3,4-B][1,3]BENZOTHIAZOLE
3-(butylthio)[1,2,4]triazolo[3,4-b][1,3]benzothiazole
3-butylthio-4-hydro-1,2,4-triazolo[3,4-b]benzothiazole
40527-70-6 [RN]

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

BAS 01152536 [DBID]
ZINC02282900 [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: 1.735
    Molar Refractivity: 75.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.70
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 518.99
    ACD/KOC (pH 5.5): 3055.69
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 519.03
    ACD/KOC (pH 7.4): 3055.88
    Polar Surface Area: 84 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 57.0±7.0 dyne/cm
    Molar Volume: 188.6±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-007  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  0.4404
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.723 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]:  3.455E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -9.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7306
   Biowin2 (Non-Linear Model)     :   0.7526
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9155  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7368  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1101
   Biowin6 (MITI Non-Linear Model):   0.0359
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1350
 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):  0.00153 Pa (1.15E-005 mm Hg)
  Log Koa (Koawin est  ): 13.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00196 
       Octanol/air (Koa) model:  8.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.066 
       Mackay model           :  0.135 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.7704 E-12 cm3/molecule-sec
      Half-Life =     0.515 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.180 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.227E+005
      Log Koc:  5.089 

 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 = 2.497 (BCF = 313.8)
       log Kow used: 4.15 (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:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.000185        12.4         1000       
   Water     15.5            360          1000       
   Soil      81.8            720          1000       
   Sediment  2.73            3.24e+003    0          
     Persistence Time: 803 hr

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