ChemSpider 2D Image | 6-(3-Phenylpropyl)-3-(3-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole | C17H15N5S

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

  • Molecular FormulaC17H15N5S
  • Average mass321.400 Da
  • Monoisotopic mass321.104828 Da
  • ChemSpider ID2415443

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

1,2,4-Triazolo[3,4-b][1,3,4]thiadiazole, 6-(3-phenylpropyl)-3-(3-pyridinyl)- [ACD/Index Name]
6-(3-Phenylpropyl)-3-(3-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol [German] [ACD/IUPAC Name]
6-(3-Phenylpropyl)-3-(3-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole [ACD/IUPAC Name]
6-(3-Phénylpropyl)-3-(3-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole [French] [ACD/IUPAC Name]
6-(3-Phenyl-propyl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
3-[6-(3-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pyridine
6-(3-phenylpropyl)-3-(pyridin-3-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
6-(3-phenylpropyl)-3-pyridin-3-yl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
6-(3-phenylpropyl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
878431-97-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-365/43301023 [DBID]
BAS 12975385 [DBID]
ZINC04511757 [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: 1.733
    Molar Refractivity: 94.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 150.05
    ACD/KOC (pH 5.5): 1256.82
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 150.16
    ACD/KOC (pH 7.4): 1257.73
    Polar Surface Area: 84 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 58.7±7.0 dyne/cm
    Molar Volume: 236.3±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-010  (Modified Grain method)
    Subcooled liquid VP: 1.36E-008 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):  5.727
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.019 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.713E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -11.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6774
   Biowin2 (Non-Linear Model)     :   0.4403
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1471  (months      )
   Biowin4 (Primary Survey Model) :   3.2331  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2655
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6189
 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):  1.81E-006 Pa (1.36E-008 mm Hg)
  Log Koa (Koawin est  ): 15.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65 
       Octanol/air (Koa) model:  1.05E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.7669 E-12 cm3/molecule-sec
      Half-Life =     0.470 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.241E+005
      Log Koc:  5.719 

 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 = 2.190 (BCF = 154.9)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.27E+010  hours   (1.362E+009 days)
    Half-Life from Model Lake : 3.567E+011  hours   (1.486E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       1.44e-005       11.3         1000       
   Water     8.81            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.42            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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