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

6-(1-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 ID4961864

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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-(1-phenylpropyl)-3-(3-pyridinyl)- [ACD/Index Name]
6-(1-Phenylpropyl)-3-(3-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol [German] [ACD/IUPAC Name]
6-(1-Phenylpropyl)-3-(3-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole [ACD/IUPAC Name]
6-(1-Phénylpropyl)-3-(3-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole [French] [ACD/IUPAC Name]
6-(1-Phenyl-propyl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
3-[6-(1-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pyridine
6-(1-phenylpropyl)-3-(pyridin-3-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
6-(1-phenylpropyl)-3-pyridin-3-yl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
6-(1-phenylpropyl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
878431-93-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 12975383 [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: 94.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.29
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 121.76
    ACD/KOC (pH 5.5): 1082.28
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 121.84
    ACD/KOC (pH 7.4): 1082.98
    Polar Surface Area: 84 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 56.9±7.0 dyne/cm
    Molar Volume: 235.5±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-010  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  6.617
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.448 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]:  1.240E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -11.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6227
   Biowin2 (Non-Linear Model)     :   0.3064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2219  (months      )
   Biowin4 (Primary Survey Model) :   3.3017  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1635
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7015
 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):  2.72E-006 Pa (2.04E-008 mm Hg)
  Log Koa (Koawin est  ): 15.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1 
       Octanol/air (Koa) model:  895 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.1475 E-12 cm3/molecule-sec
      Half-Life =     0.483 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.795 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.025E+005
      Log Koc:  5.701 

 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 = 2.133 (BCF = 136)
       log Kow used: 3.68 (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:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       9.53e-006       11.6         1000       
   Water     8.91            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.21            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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