ChemSpider 2D Image | N-(1,3-Benzodioxol-5-yl)-2-{[4-methyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide | C16H14N6O3S

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

  • Molecular FormulaC16H14N6O3S
  • Average mass370.386 Da
  • Monoisotopic mass370.084808 Da
  • ChemSpider ID1505680

More details:

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

Acetamide, N-1,3-benzodioxol-5-yl-2-[[4-methyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
N-(1,3-Benzodioxol-5-yl)-2-{[4-methyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-2-{[4-methyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-2-{[4-méthyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-2-{[4-methyl-5-(pyrazin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
573694-62-9 [RN]
N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
N-(2H-1,3-benzodioxol-5-yl)-2-{[4-methyl-5-(pyrazin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-(4-methyl-5-pyrazin-2-yl(1,2,4-triazol-3-ylthio))acetamide
N-1,3-benzodioxol-5-yl-2-{[4-methyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl]thio}acetamide

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

MLS000050933 [DBID]
SMR000078653 [DBID]
ZINC02366536 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.762
    Molar Refractivity: 96.6±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.41
    ACD/LogD (pH 5.5): 1.96
    ACD/BCF (pH 5.5): 18.09
    ACD/KOC (pH 5.5): 276.49
    ACD/LogD (pH 7.4): 1.96
    ACD/BCF (pH 7.4): 18.09
    ACD/KOC (pH 7.4): 276.49
    Polar Surface Area: 129 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 67.6±7.0 dyne/cm
    Molar Volume: 234.3±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) =  -1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.01E-013  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  1617
       log Kow used: -1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.510E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.00  (KowWin est)
  Log Kaw used:  -16.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0866
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3091  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4993  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1474
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9267
 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):  2.07E-008 Pa (1.55E-010 mm Hg)
  Log Koa (Koawin est  ): 15.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  145 
       Octanol/air (Koa) model:  2.26E+003 
   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 = 230.4650 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.557 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   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    :  539.5
      Log Koc:  2.732 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.252E+015  hours   (1.772E+014 days)
    Half-Life from Model Lake : 4.639E+016  hours   (1.933E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.67e-008       0.921        1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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