ChemSpider 2D Image | 6-[(E)-2-(4-Isopropylphenyl)vinyl]-3-(3-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole | C19H17N5S

6-[(E)-2-(4-Isopropylphenyl)vinyl]-3-(3-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

  • Molecular FormulaC19H17N5S
  • Average mass347.437 Da
  • Monoisotopic mass347.120453 Da
  • ChemSpider ID4466025

  • Double-bond stereo - Double-bond stereo

More details:

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

1,2,4-Triazolo[3,4-b][1,3,4]thiadiazole, 6-[(E)-2-[4-(1-methylethyl)phenyl]ethenyl]-3-(3-pyridinyl)- [ACD/Index Name]
6-[(E)-2-(4-Isopropylphenyl)vinyl]-3-(3-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol [German] [ACD/IUPAC Name]
6-[(E)-2-(4-Isopropylphenyl)vinyl]-3-(3-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole [ACD/IUPAC Name]
6-[(E)-2-(4-Isopropylphényl)vinyl]-3-(3-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole [French] [ACD/IUPAC Name]
6-[(E)-2-(4-Isopropylphenyl)vinyl]-3-(pyridin-3-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
6-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
6-[2-(4-isopropylphenyl)vinyl]-3-(3-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole [ACD/IUPAC Name]
6-[2-(4-Isopropyl-phenyl)-vinyl]-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
6-{(1E)-2-[4-(methylethyl)phenyl]vinyl}-3-(3-pyridyl)-1,2,4-triazolo[3,4-b]1,3,4-thiadiazoline
6-{(E)-2-[4-(propan-2-yl)phenyl]ethenyl}-3-(pyridin-3-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4089/0174307 [DBID]
ZINC04784398 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.704
    Molar Refractivity: 103.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.71
    ACD/LogD (pH 5.5): 4.13
    ACD/BCF (pH 5.5): 816.74
    ACD/KOC (pH 5.5): 4226.58
    ACD/LogD (pH 7.4): 4.14
    ACD/BCF (pH 7.4): 817.26
    ACD/KOC (pH 7.4): 4229.28
    Polar Surface Area: 84 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 52.0±7.0 dyne/cm
    Molar Volume: 266.7±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-011  (Modified Grain method)
    Subcooled liquid VP: 4.25E-009 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):  0.9158
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.629 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.13E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.423E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -12.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4822
   Biowin2 (Non-Linear Model)     :   0.0481
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1424  (months      )
   Biowin4 (Primary Survey Model) :   3.2592  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2858
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3262
 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):  5.67E-007 Pa (4.25E-009 mm Hg)
  Log Koa (Koawin est  ): 16.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.29 
       Octanol/air (Koa) model:  2.08E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.9980 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  78.5980 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.808 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.633 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.403E+006
      Log Koc:  6.147 

 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 = 2.767 (BCF = 585.4)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  9.13E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.195E+011  hours   (4.98E+009 days)
    Half-Life from Model Lake : 1.304E+012  hours   (5.433E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       1.27e-005       1.36         1000       
   Water     7.68            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  7.58            1.3e+004     0          
     Persistence Time: 3.09e+003 hr

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