ChemSpider 2D Image | 3-Benzyl-6-(3,4-dimethoxybenzyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole | C19H18N4O2S

3-Benzyl-6-(3,4-dimethoxybenzyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

  • Molecular FormulaC19H18N4O2S
  • Average mass366.437 Da
  • Monoisotopic mass366.115051 Da
  • ChemSpider ID854049

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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-[(3,4-dimethoxyphenyl)methyl]-3-(phenylmethyl)- [ACD/Index Name]
3-Benzyl-6-(3,4-dimethoxybenzyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol [German] [ACD/IUPAC Name]
3-Benzyl-6-(3,4-dimethoxybenzyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole [ACD/IUPAC Name]
3-Benzyl-6-(3,4-dimethoxy-benzyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
3-Benzyl-6-(3,4-diméthoxybenzyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole [French] [ACD/IUPAC Name]
3-benzyl-6-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
724432-15-9 [RN]
AC1LK5W6
AGN-PC-0JYZ6B
AKOS000653836
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-501/42613636 [DBID]
BAS 11413462 [DBID]
ZINC00632783 [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: 1.674
    Molar Refractivity: 103.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 161.34
    ACD/KOC (pH 5.5): 1324.08
    ACD/LogD (pH 7.4): 3.21
    ACD/BCF (pH 7.4): 161.34
    ACD/KOC (pH 7.4): 1324.09
    Polar Surface Area: 90 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 51.0±7.0 dyne/cm
    Molar Volume: 275.0±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.7E-011  (Modified Grain method)
    Subcooled liquid VP: 5.26E-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):  1.565
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21438 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.65E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.140E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -11.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0743
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1455  (months      )
   Biowin4 (Primary Survey Model) :   3.3411  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0324
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2441
 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):  7.01E-007 Pa (5.26E-009 mm Hg)
  Log Koa (Koawin est  ): 15.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.28 
       Octanol/air (Koa) model:  1.34E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.7846 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.694 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.44E+005
      Log Koc:  5.158 

 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 = 2.454 (BCF = 284.2)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.65E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.984E+010  hours   (8.265E+008 days)
    Half-Life from Model Lake : 2.164E+011  hours   (9.017E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       6.59e-005       3.39         1000       
   Water     8.36            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  3.2             1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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