ChemSpider 2D Image | 3-([1,2,4]Triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)propanenitrile | C11H8N4S2

3-([1,2,4]Triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)propanenitrile

  • Molecular FormulaC11H8N4S2
  • Average mass260.338 Da
  • Monoisotopic mass260.019043 Da
  • ChemSpider ID1502991

More details:

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

3-([1,2,4]Triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)propanenitrile [ACD/IUPAC Name]
3-([1,2,4]Triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)propanenitrile [French] [ACD/IUPAC Name]
3-([1,2,4]Triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)propannitril [German] [ACD/IUPAC Name]
Propanenitrile, 3-(1,2,4-triazolo[3,4-b]benzothiazol-3-ylthio)- [ACD/Index Name]
3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanenitrile
3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ylthio)propanenitrile
3-(4-hydro-1,2,4-triazolo[3,4-b]benzothiazol-3-ylthio)propanenitrile
3-(Benzo[4,5]thiazolo[2,3-c][1,2,4]triazol-3-ylsulfanyl)-propionitrile
500196-64-5 [RN]

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

A4106/0175071 [DBID]
ZINC02360988 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.807
    Molar Refractivity: 73.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.75
    ACD/LogD (pH 5.5): 2.42
    ACD/BCF (pH 5.5): 40.38
    ACD/KOC (pH 5.5): 491.29
    ACD/LogD (pH 7.4): 2.42
    ACD/BCF (pH 7.4): 40.39
    ACD/KOC (pH 7.4): 491.31
    Polar Surface Area: 108 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 71.2±7.0 dyne/cm
    Molar Volume: 170.2±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-008  (Modified Grain method)
    Subcooled liquid VP: 1.62E-006 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):  11.75
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  581.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.166E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -13.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9306
   Biowin2 (Non-Linear Model)     :   0.9812
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5415  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1410
   Biowin6 (MITI Non-Linear Model):   0.0318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5063
 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):  0.000216 Pa (1.62E-006 mm Hg)
  Log Koa (Koawin est  ): 15.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0139 
       Octanol/air (Koa) model:  394 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.334 
       Mackay model           :  0.526 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1730 E-12 cm3/molecule-sec
      Half-Life =     1.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.43 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.326E+004
      Log Koc:  4.367 

 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 = 0.987 (BCF = 9.712)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.003E+011  hours   (1.668E+010 days)
    Half-Life from Model Lake : 4.367E+012  hours   (1.819E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       3.54e-008       25.2         1000       
   Water     19.9            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.0982          8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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