ChemSpider 2D Image | 3-(4-Methoxybenzyl)-6-(2-thienyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole | C15H12N4OS2

3-(4-Methoxybenzyl)-6-(2-thienyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

  • Molecular FormulaC15H12N4OS2
  • Average mass328.412 Da
  • Monoisotopic mass328.045258 Da
  • ChemSpider ID4464676

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-[(4-methoxyphenyl)methyl]-6-(2-thienyl)- [ACD/Index Name]
3-(4-Methoxybenzyl)-6-(2-thienyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol [German] [ACD/IUPAC Name]
3-(4-Methoxybenzyl)-6-(2-thienyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole [ACD/IUPAC Name]
3-(4-Méthoxybenzyl)-6-(2-thiényl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole [French] [ACD/IUPAC Name]
3-(4-Methoxy-benzyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
3-(4-methoxybenzyl)-6-(thiophen-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
3-[(4-methoxyphenyl)methyl]-6-(thiophen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
3-[(4-methoxyphenyl)methyl]-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
4-methoxy-1-[(6-(2-thienyl)(1,2,4-triazolo[3,4-b]1,3,4-thiadiazolin-3-yl))methyl]benzene
898128-61-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4041/0172329 [DBID]
AO-365/43368571 [DBID]
BAS 13776437 [DBID]
ZINC04772682 [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: 1.772
    Molar Refractivity: 91.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.01
    ACD/LogD (pH 5.5): 3.46
    ACD/BCF (pH 5.5): 249.72
    ACD/KOC (pH 5.5): 1810.11
    ACD/LogD (pH 7.4): 3.46
    ACD/BCF (pH 7.4): 249.72
    ACD/KOC (pH 7.4): 1810.12
    Polar Surface Area: 109 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 62.9±7.0 dyne/cm
    Molar Volume: 219.6±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-010  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  4.213
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5112 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.149E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -10.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7778
   Biowin2 (Non-Linear Model)     :   0.7633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3405  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3825  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0674
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1447
 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):  1.73E-006 Pa (1.3E-008 mm Hg)
  Log Koa (Koawin est  ): 14.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73 
       Octanol/air (Koa) model:  97.3 
   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 =  58.0866 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.210 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.946E+004
      Log Koc:  4.774 

 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 = 2.273 (BCF = 187.4)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.374E+009  hours   (9.89E+007 days)
    Half-Life from Model Lake : 2.589E+010  hours   (1.079E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.000321        4.42         1000       
   Water     11.1            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.89            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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