ChemSpider 2D Image | 4-[5-(Benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]pyridine | C15H14N4S

4-[5-(Benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]pyridine

  • Molecular FormulaC15H14N4S
  • Average mass282.363 Da
  • Monoisotopic mass282.093903 Da
  • ChemSpider ID578503

More details:

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

4-[5-(Benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]pyridin [German] [ACD/IUPAC Name]
4-[5-(Benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]pyridine [ACD/IUPAC Name]
4-[5-(Benzylsulfanyl)-4-méthyl-4H-1,2,4-triazol-3-yl]pyridine [French] [ACD/IUPAC Name]
Pyridine, 4-[4-methyl-5-[(phenylmethyl)thio]-4H-1,2,4-triazol-3-yl]- [ACD/Index Name]
338425-68-6 [RN]
4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyridine
4-methyl-3-(phenylmethylthio)-5-(4-pyridyl)-1,2,4-triazole

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

AG-690/40751594 [DBID]
MLS000039488 [DBID]
SMR000036335 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 513.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.5±3.0 kJ/mol
    Flash Point: 264.6±32.9 °C
    Index of Refraction: 1.669
    Molar Refractivity: 84.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 2.81
    ACD/BCF (pH 5.5): 80.25
    ACD/KOC (pH 5.5): 803.11
    ACD/LogD (pH 7.4): 2.81
    ACD/BCF (pH 7.4): 80.25
    ACD/KOC (pH 7.4): 803.22
    Polar Surface Area: 69 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 50.2±7.0 dyne/cm
    Molar Volume: 227.1±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-008  (Modified Grain method)
    Subcooled liquid VP: 1.34E-006 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):  28.1
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  549.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.71E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.218E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -9.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5866
   Biowin2 (Non-Linear Model)     :   0.3016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3830  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4265  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1427
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7496
 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):  0.000179 Pa (1.34E-006 mm Hg)
  Log Koa (Koawin est  ): 12.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0168 
       Octanol/air (Koa) model:  1.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.378 
       Mackay model           :  0.573 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.0090 E-12 cm3/molecule-sec
      Half-Life =     0.822 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.866 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.475 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.436E+005
      Log Koc:  5.157 

 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 = 1.773 (BCF = 59.25)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  7.71E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.276E+008  hours   (5.317E+006 days)
    Half-Life from Model Lake : 1.392E+009  hours   (5.8E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       0.000105        19.7         1000       
   Water     12.2            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.447           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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