ChemSpider 2D Image | 3-Isopropyl-6-(4-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole | C11H11N5S

3-Isopropyl-6-(4-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

  • Molecular FormulaC11H11N5S
  • Average mass245.303 Da
  • Monoisotopic mass245.073517 Da
  • ChemSpider ID1431072

More details:

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

1,2,4-Triazolo[3,4-b][1,3,4]thiadiazole, 3-(1-methylethyl)-6-(4-pyridinyl)- [ACD/Index Name]
3-Isopropyl-6-(4-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol [German] [ACD/IUPAC Name]
3-Isopropyl-6-(4-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole [ACD/IUPAC Name]
3-Isopropyl-6-(4-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole [French] [ACD/IUPAC Name]
3-Isopropyl-6-(pyridin-4-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
3-(methylethyl)-6-(4-pyridyl)-1,2,4-triazolo[3,4-b]1,3,4-thiadiazoline
3-(propan-2-yl)-6-(pyridin-4-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
3-isopropyl-6-pyridin-4-yl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
3-propan-2-yl-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
4-[3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pyridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-365/43264728 [DBID]
ZINC02206591 [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: 1.770
    Molar Refractivity: 69.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.33
    ACD/LogD (pH 5.5): 1.82
    ACD/BCF (pH 5.5): 14.24
    ACD/KOC (pH 5.5): 232.97
    ACD/LogD (pH 7.4): 1.82
    ACD/BCF (pH 7.4): 14.25
    ACD/KOC (pH 7.4): 233.04
    Polar Surface Area: 84 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 59.3±7.0 dyne/cm
    Molar Volume: 166.6±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.01E-008  (Modified Grain method)
    Subcooled liquid VP: 2.56E-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):  519.8
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15679 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.353E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -10.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5309
   Biowin2 (Non-Linear Model)     :   0.1772
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3681  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4066  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0272
   Biowin6 (MITI Non-Linear Model):   0.0143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8549
 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):  0.000341 Pa (2.56E-006 mm Hg)
  Log Koa (Koawin est  ): 12.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00879 
       Octanol/air (Koa) model:  1.41 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.241 
       Mackay model           :  0.413 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0938 E-12 cm3/molecule-sec
      Half-Life =     0.665 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.975 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.327 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.115E+004
      Log Koc:  4.047 

 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 = 0.818 (BCF = 6.583)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.31E+009  hours   (9.624E+007 days)
    Half-Life from Model Lake :  2.52E+010  hours   (1.05E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       5.45e-006       16           1000       
   Water     23.6            900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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