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ChemSpider 2D Image | 1-(4-Methoxy-3-methylphenyl)-2-{[5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl}ethanone | C17H16N4O2S

1-(4-Methoxy-3-methylphenyl)-2-{[5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl}ethanone

  • Molecular FormulaC17H16N4O2S
  • Average mass340.400 Da
  • Monoisotopic mass340.099396 Da
  • ChemSpider ID624218

More details:

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

1-(4-Methoxy-3-methylphenyl)-2-{[5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl}ethanon [German] [ACD/IUPAC Name]
1-(4-Methoxy-3-methylphenyl)-2-{[5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl}ethanone [ACD/IUPAC Name]
1-(4-Méthoxy-3-méthylphényl)-2-{[5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(4-methoxy-3-methylphenyl)-2-[[5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
1-(4-Methoxy-3-methyl-phenyl)-2-(5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
1-(4-methoxy-3-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
1-(4-methoxy-3-methylphenyl)-2-{[5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}ethanone
1-(4-methoxy-3-methylphenyl)-2-{[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
430442-20-9 [RN]

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

CDS1_001730 [DBID]
ChemDiv1_008130 [DBID]
DivK1c_002770 [DBID]
EU-0009099 [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: 626.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.7±3.0 kJ/mol
    Flash Point: 332.5±34.3 °C
    Index of Refraction: 1.658
    Molar Refractivity: 91.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.50
    ACD/LogD (pH 5.5): 2.46
    ACD/BCF (pH 5.5): 43.75
    ACD/KOC (pH 5.5): 519.70
    ACD/LogD (pH 7.4): 2.44
    ACD/BCF (pH 7.4): 41.34
    ACD/KOC (pH 7.4): 491.05
    Polar Surface Area: 106 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 74.1±5.0 dyne/cm
    Molar Volume: 249.5±5.0 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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-011  (Modified Grain method)
    Subcooled liquid VP: 3.64E-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):  60.05
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1951.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.768E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -14.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6243
   Biowin2 (Non-Linear Model)     :   0.2515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0773  (months      )
   Biowin4 (Primary Survey Model) :   3.3242  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1277
   Biowin6 (MITI Non-Linear Model):   0.0178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1699
 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):  4.85E-007 Pa (3.64E-009 mm Hg)
  Log Koa (Koawin est  ): 17.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.18 
       Octanol/air (Koa) model:  4.16E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.2026 E-12 cm3/molecule-sec
      Half-Life =     0.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.113 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.654E+004
      Log Koc:  4.937 

 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 = 0.328 (BCF = 2.126)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.777E+013  hours   (1.157E+012 days)
    Half-Life from Model Lake : 3.029E+014  hours   (1.262E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       8.47e-008       8.23         1000       
   Water     15.6            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  0.117           1.3e+004     0          
     Persistence Time: 2.31e+003 hr

    Click to predict properties on the Chemicalize site


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