ChemSpider 2D Image | 1-Benzyl-3-(4-methyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-2(1H)-pyridinone | C15H14N4OS

1-Benzyl-3-(4-methyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-2(1H)-pyridinone

  • Molecular FormulaC15H14N4OS
  • Average mass298.363 Da
  • Monoisotopic mass298.088837 Da
  • ChemSpider ID2045577

More details:

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

1-Benzyl-3-(4-methyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-2(1H)-pyridinon [German] [ACD/IUPAC Name]
1-Benzyl-3-(4-methyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-2(1H)-pyridinone [ACD/IUPAC Name]
1-Benzyl-3-(4-méthyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-2(1H)-pyridinone [French] [ACD/IUPAC Name]
2(1H)-Pyridinone, 3-(4,5-dihydro-4-methyl-5-thioxo-1H-1,2,4-triazol-3-yl)-1-(phenylmethyl)- [ACD/Index Name]
MFCD00140473 [MDL number]
1-benzyl-3-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-1,2-dihydropyridin-2-one
1-benzyl-3-(4-methyl-5-sulfanyl-4h-1,2,4-triazol-3-yl)-2(1h)pyridinone
1-benzyl-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
1-benzyl-3-(5-mercapto-4-methyl-4H-1,2,4-triazol-3-yl)pyridin-2(1H)-one
242472-19-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03883117 [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: 566.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.0±3.0 kJ/mol
    Flash Point: 296.1±32.9 °C
    Index of Refraction: 1.692
    Molar Refractivity: 86.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.25
    ACD/LogD (pH 5.5): 1.07
    ACD/BCF (pH 5.5): 2.61
    ACD/KOC (pH 5.5): 43.94
    ACD/LogD (pH 7.4): -0.32
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.78
    Polar Surface Area: 90 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 52.2±7.0 dyne/cm
    Molar Volume: 224.7±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.6E-012  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  113.5
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.629E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -11.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1539
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4534  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8330  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0821
   Biowin6 (MITI Non-Linear Model):   0.0233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8661
 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):  1.92E-007 Pa (1.44E-009 mm Hg)
  Log Koa (Koawin est  ): 14.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.6 
       Octanol/air (Koa) model:  51.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.8393 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.662 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4168
      Log Koc:  3.620 

 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 = 1.143 (BCF = 13.89)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.499E+010  hours   (1.458E+009 days)
    Half-Life from Model Lake : 3.817E+011  hours   (1.591E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.000237        1.27         1000       
   Water     17.2            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  0.116           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

    Click to predict properties on the Chemicalize site


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