ChemSpider 2D Image | 6-(1-Benzofuran-2-yl)-3-[4-(2-methyl-2-propanyl)phenyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole | C21H18N4OS

6-(1-Benzofuran-2-yl)-3-[4-(2-methyl-2-propanyl)phenyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

  • Molecular FormulaC21H18N4OS
  • Average mass374.459 Da
  • Monoisotopic mass374.120117 Da
  • ChemSpider ID5643315

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-(2-benzofuranyl)-3-[4-(1,1-dimethylethyl)phenyl]- [ACD/Index Name]
6-(1-Benzofuran-2-yl)-3-[4-(2-methyl-2-propanyl)phenyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazol [German] [ACD/IUPAC Name]
6-(1-Benzofuran-2-yl)-3-[4-(2-methyl-2-propanyl)phenyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole [ACD/IUPAC Name]
6-(1-Benzofuran-2-yl)-3-[4-(2-méthyl-2-propanyl)phényl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole [French] [ACD/IUPAC Name]
6-(1-benzofuran-2-yl)-3-(4-tert-butylphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
6-(1-benzofuran-2-yl)-3-(4-tert-butylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
6-Benzofuran-2-yl-3-(4-tert-butyl-phenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
825604-50-0 [RN]
AGBXEFURNUJWLS-UHFFFAOYSA-N

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

AO-365/42612397 [DBID]
ZINC04664901 [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: 1.717
    Molar Refractivity: 108.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.67
    ACD/LogD (pH 5.5): 5.67
    ACD/BCF (pH 5.5): 11939.36
    ACD/KOC (pH 5.5): 28833.10
    ACD/LogD (pH 7.4): 5.67
    ACD/BCF (pH 7.4): 11939.37
    ACD/KOC (pH 7.4): 28833.13
    Polar Surface Area: 84 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 52.8±7.0 dyne/cm
    Molar Volume: 276.6±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) =  5.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-012  (Modified Grain method)
    Subcooled liquid VP: 4.07E-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):  0.002982
       log Kow used: 5.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040834 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.693E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.92  (KowWin est)
  Log Kaw used:  -9.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3853
   Biowin2 (Non-Linear Model)     :   0.0174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1595  (months      )
   Biowin4 (Primary Survey Model) :   3.1540  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2591
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5957
 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):  5.43E-008 Pa (4.07E-010 mm Hg)
  Log Koa (Koawin est  ): 15.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  55.3 
       Octanol/air (Koa) model:  1.65E+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 =  78.0522 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.644 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    :  3.664E+006
      Log Koc:  6.564 

 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 = 3.861 (BCF = 7265)
       log Kow used: 5.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.752E+008  hours   (1.563E+007 days)
    Half-Life from Model Lake : 4.093E+009  hours   (1.705E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.78  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.01  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       0.0159          3.29         1000       
   Water     2.87            1.44e+003    1000       
   Soil      46.5            2.88e+003    1000       
   Sediment  50.6            1.3e+004     0          
     Persistence Time: 4.41e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement