ChemSpider 2D Image | 6-p-Tolyl-3-(3,4,5-trimethoxy-phenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole | C19H18N4O3S

6-p-Tolyl-3-(3,4,5-trimethoxy-phenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

  • Molecular FormulaC19H18N4O3S
  • Average mass382.436 Da
  • Monoisotopic mass382.109955 Da
  • ChemSpider ID2411165

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-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
6-(4-Methylphenyl)-3-(3,4,5-trimethoxyphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol [German] [ACD/IUPAC Name]
6-(4-Methylphenyl)-3-(3,4,5-trimethoxyphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole [ACD/IUPAC Name]
6-(4-Méthylphényl)-3-(3,4,5-triméthoxyphényl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole [French] [ACD/IUPAC Name]
6-p-Tolyl-3-(3,4,5-trimethoxy-phenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
6-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

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

BAS 10123667 [DBID]
ZINC04383993 [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: 1.668
Molar Refractivity: 104.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 482.11
ACD/KOC (pH 5.5): 2898.67
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 482.11
ACD/KOC (pH 7.4): 2898.67
Polar Surface Area: 99 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 48.7±7.0 dyne/cm
Molar Volume: 279.7±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-012  (Modified Grain method)
    Subcooled liquid VP: 4.87E-010 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):  3.824
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37243 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.671E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -12.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0159
   Biowin2 (Non-Linear Model)     :   0.9926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1048  (months      )
   Biowin4 (Primary Survey Model) :   3.4588  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2521
   Biowin6 (MITI Non-Linear Model):   0.0305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1871
 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):  6.49E-008 Pa (4.87E-010 mm Hg)
  Log Koa (Koawin est  ): 16.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46.2 
       Octanol/air (Koa) model:  7.43E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.3124 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.282E+005
      Log Koc:  5.358 

 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 = 2.016 (BCF = 103.7)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.179E+011  hours   (1.741E+010 days)
    Half-Life from Model Lake : 4.559E+012  hours   (1.899E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       3.93e-005       1.21         1000       
   Water     9.15            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.85            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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