ChemSpider 2D Image | 4H-1,2,4-Triazole-3-thiol, 4-(2,5-dimethoxyphenyl)-5-(4-pyridinyl)- | C15H14N4O2S

4H-1,2,4-Triazole-3-thiol, 4-(2,5-dimethoxyphenyl)-5-(4-pyridinyl)-

  • Molecular FormulaC15H14N4O2S
  • Average mass314.362 Da
  • Monoisotopic mass314.083740 Da
  • ChemSpider ID624079

More details:

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

3H-1,2,4-Triazole-3-thione, 4-(2,5-dimethoxyphenyl)-2,4-dihydro-5-(4-pyridinyl)- [ACD/Index Name]
4-(2,5-Dimethoxyphenyl)-5-(4-pyridinyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-(2,5-Dimethoxyphenyl)-5-(4-pyridinyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-(2,5-Diméthoxyphényl)-5-(4-pyridinyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4H-1,2,4-Triazole-3-thiol, 4-(2,5-dimethoxyphenyl)-5-(4-pyridinyl)-
4-(2,5-dimethoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
4-(2,5-dimethoxyphenyl)-5-(4-pyridinyl)-4H-1,2,4-triazole-3-thiol
4-(2,5-dimethoxyphenyl)-5-(4-pyridyl)-1,2,4-triazole-3-thiol
4-(2,5-dimethoxyphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol
4-(2,5-Dimethoxy-phenyl)-5-pyridin-4-yl-4H-[1,2,4]triazole-3-thiol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3319/0141059 [DBID]
BAS 07778942 [DBID]
ZINC00111567 [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: 561.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.4±3.0 kJ/mol
    Flash Point: 293.4±32.9 °C
    Index of Refraction: 1.667
    Molar Refractivity: 86.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.55
    ACD/LogD (pH 5.5): 0.89
    ACD/BCF (pH 5.5): 1.19
    ACD/KOC (pH 5.5): 14.32
    ACD/LogD (pH 7.4): -0.54
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 101 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 48.1±7.0 dyne/cm
    Molar Volume: 233.4±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-011  (Modified Grain method)
    Subcooled liquid VP: 6.83E-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):  5.432
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.846 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.86E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.876E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -10.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9173
   Biowin2 (Non-Linear Model)     :   0.9836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1198  (months      )
   Biowin4 (Primary Survey Model) :   3.7351  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3189
   Biowin6 (MITI Non-Linear Model):   0.0692
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4382
 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):  9.11E-007 Pa (6.83E-009 mm Hg)
  Log Koa (Koawin est  ): 14.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.29 
       Octanol/air (Koa) model:  69.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 264.6592 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.098 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1114
      Log Koc:  3.047 

 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 = 2.248 (BCF = 177.1)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.86E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.771E+009  hours   (7.381E+007 days)
    Half-Life from Model Lake : 1.932E+010  hours   (8.052E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.000522        0.97         1000       
   Water     8.8             1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.74            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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