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ChemSpider 2D Image | 3-[4-(2-Methyl-2-propanyl)phenyl]-6-(4-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole | C18H17N5S

3-[4-(2-Methyl-2-propanyl)phenyl]-6-(4-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

  • Molecular FormulaC18H17N5S
  • Average mass335.426 Da
  • Monoisotopic mass335.120453 Da
  • ChemSpider ID842427

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-(1,1-dimethylethyl)phenyl]-6-(4-pyridinyl)- [ACD/Index Name]
3-[4-(2-Methyl-2-propanyl)phenyl]-6-(4-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol [German] [ACD/IUPAC Name]
3-[4-(2-Methyl-2-propanyl)phenyl]-6-(4-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole [ACD/IUPAC Name]
3-[4-(2-Méthyl-2-propanyl)phényl]-6-(4-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole [French] [ACD/IUPAC Name]
3-(4-tert-butylphenyl)-6-(4-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
3-(4-tert-butylphenyl)-6-(pyridin-4-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
3-(4-tert-butylphenyl)-6-pyridin-4-yl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
3-(4-tert-butylphenyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
3-[4-(tert-butyl)phenyl]-6-(4-pyridyl)-1,2,4-triazolo[3,4-b]1,3,4-thiadiazoline
4-[3-(4-tert-butylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pyridine
More...

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

A3614/0153227 [DBID]
AO-365/42612402 [DBID]
MLS000064683 [DBID]
MLS000115740 [DBID]
SMR000077449 [DBID]
ZINC00612735 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.706
Molar Refractivity: 99.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 565.89
ACD/KOC (pH 5.5): 3250.58
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 566.09
ACD/KOC (pH 7.4): 3251.75
Polar Surface Area: 84 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 52.0±7.0 dyne/cm
Molar Volume: 255.2±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-011  (Modified Grain method)
    Subcooled liquid VP: 5.94E-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):  2.004
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.495 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.448E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -11.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2494
   Biowin2 (Non-Linear Model)     :   0.0060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0316  (months      )
   Biowin4 (Primary Survey Model) :   3.1916  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1847
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1408
 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):  7.92E-007 Pa (5.94E-009 mm Hg)
  Log Koa (Koawin est  ): 15.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79 
       Octanol/air (Koa) model:  2.3E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8959 E-12 cm3/molecule-sec
      Half-Life =     0.770 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.237 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    :  6.086E+005
      Log Koc:  5.784 

 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 = 2.526 (BCF = 335.7)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.648E+010  hours   (1.103E+009 days)
    Half-Life from Model Lake : 2.888E+011  hours   (1.203E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       4.13e-005       18.5         1000       
   Water     8.23            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  3.91            1.3e+004     0          
     Persistence Time: 2.97e+003 hr




                    

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