ChemSpider 2D Image | 2-(5-Benzylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-yl)-pyrazine | C14H13N5S

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

  • Molecular FormulaC14H13N5S
  • Average mass283.352 Da
  • Monoisotopic mass283.089172 Da
  • ChemSpider ID816872

More details:

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

2-(5-Benzylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-yl)-pyrazine
2-[5-(Benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]pyrazin [German] [ACD/IUPAC Name]
2-[5-(Benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]pyrazine [ACD/IUPAC Name]
2-[5-(Benzylsulfanyl)-4-méthyl-4H-1,2,4-triazol-3-yl]pyrazine [French] [ACD/IUPAC Name]
Pyrazine, 2-[4-methyl-5-[(phenylmethyl)thio]-4H-1,2,4-triazol-3-yl]- [ACD/Index Name]
2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrazine
4-methyl-3-(phenylmethylthio)-5-pyrazin-2-yl-1,2,4-triazole
579443-35-9 [RN]

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

MLS000558551 [DBID]
SMR000149067 [DBID]
ZINC00533192 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 517.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.0±3.0 kJ/mol
    Flash Point: 266.7±32.9 °C
    Index of Refraction: 1.698
    Molar Refractivity: 83.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 2.43
    ACD/BCF (pH 5.5): 41.19
    ACD/KOC (pH 5.5): 498.33
    ACD/LogD (pH 7.4): 2.43
    ACD/BCF (pH 7.4): 41.19
    ACD/KOC (pH 7.4): 498.33
    Polar Surface Area: 82 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 54.3±7.0 dyne/cm
    Molar Volume: 215.8±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-008  (Modified Grain method)
    Subcooled liquid VP: 9.85E-007 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):  151.8
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1195.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.379E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -9.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7407
   Biowin2 (Non-Linear Model)     :   0.6866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5950  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4438  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1204
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2039
 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):  0.000131 Pa (9.85E-007 mm Hg)
  Log Koa (Koawin est  ): 12.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0228 
       Octanol/air (Koa) model:  0.422 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.452 
       Mackay model           :  0.646 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.7658 E-12 cm3/molecule-sec
      Half-Life =     0.838 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.054 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.549 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.804E+004
      Log Koc:  4.892 

 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 = 1.107 (BCF = 12.8)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.089E+008  hours   (1.287E+007 days)
    Half-Life from Model Lake :  3.37E+009  hours   (1.404E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       5.78e-005       20.1         1000       
   Water     17.7            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

    Click to predict properties on the Chemicalize site


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