ChemSpider 2D Image | N-Mesityl-2-{[4-methyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide | C18H20N6OS

N-Mesityl-2-{[4-methyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

  • Molecular FormulaC18H20N6OS
  • Average mass368.456 Da
  • Monoisotopic mass368.141937 Da
  • ChemSpider ID889256

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

Acetamide, 2-[[4-methyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl]thio]-N-(2,4,6-trimethylphenyl)- [ACD/Index Name]
N-Mesityl-2-{[4-methyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-Mesityl-2-{[4-methyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-Mésityl-2-{[4-méthyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
N-Mesityl-2-{[4-methyl-5-(pyrazin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
2-(4-methyl-5-pyrazin-2-yl(1,2,4-triazol-3-ylthio))-N-(2,4,6-trimethylphenyl)acetamide
2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
2-{[4-methyl-5-(pyrazin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,4,6-trimethylphenyl)acetamide
578000-30-3 [RN]
AC1LJYZR
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/42678026 [DBID]
ZINC00703949 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.675
    Molar Refractivity: 105.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 2.85
    ACD/BCF (pH 5.5): 86.09
    ACD/KOC (pH 5.5): 844.47
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 86.15
    ACD/KOC (pH 7.4): 845.00
    Polar Surface Area: 111 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 50.0±7.0 dyne/cm
    Molar Volume: 279.4±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.48E-013  (Modified Grain method)
    Subcooled liquid VP: 2.38E-010 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):  290.8
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  444.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.414E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -15.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9463
   Biowin2 (Non-Linear Model)     :   0.9002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1062  (months      )
   Biowin4 (Primary Survey Model) :   3.3160  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0421
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3778
 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):  3.17E-008 Pa (2.38E-010 mm Hg)
  Log Koa (Koawin est  ): 17.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  94.5 
       Octanol/air (Koa) model:  3.55E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.6551 E-12 cm3/molecule-sec
      Half-Life =     0.434 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.206 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.913E+004
      Log Koc:  4.691 

 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 = 0.397 (BCF = 2.493)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.526E+014  hours   (1.052E+013 days)
    Half-Life from Model Lake : 2.755E+015  hours   (1.148E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       2.64e-007       10.4         1000       
   Water     36.3            1.44e+003    1000       
   Soil      63.6            2.88e+003    1000       
   Sediment  0.0894          1.3e+004     0          
     Persistence Time: 1.45e+003 hr

    Click to predict properties on the Chemicalize site


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