ChemSpider 2D Image | N-(4-Acetylphenyl)-2-{[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]sulfanyl}acetamide | C17H15N5O2S

N-(4-Acetylphenyl)-2-{[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]sulfanyl}acetamide

  • Molecular FormulaC17H15N5O2S
  • Average mass353.398 Da
  • Monoisotopic mass353.094635 Da
  • ChemSpider ID951633

More details:

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

332158-01-7 [RN]
Acetamide, N-(4-acetylphenyl)-2-[[5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
N-(4-Acetylphenyl)-2-{[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(4-Acetylphenyl)-2-{[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(4-Acétylphényl)-2-{[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
N-(4-acetylphenyl)-2-{[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]sulfanyl}acetamide
MFCD01818865
N-(4-Acetylphenyl)-2-((3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl)thio)acetamide
N-(4-acetylphenyl)-2-(3-(3-pyridyl)(1H-1,2,4-triazol-5-ylthio))acetamide
N-(4-Acetyl-phenyl)-2-(5-pyridin-3-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01248507 [DBID]
ZINC00853586 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.681
    Molar Refractivity: 93.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.83
    ACD/LogD (pH 5.5): 1.54
    ACD/BCF (pH 5.5): 8.72
    ACD/KOC (pH 5.5): 163.34
    ACD/LogD (pH 7.4): 1.38
    ACD/BCF (pH 7.4): 6.07
    ACD/KOC (pH 7.4): 113.70
    Polar Surface Area: 126 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 81.9±5.0 dyne/cm
    Molar Volume: 248.3±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) =  0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.14E-014  (Modified Grain method)
    Subcooled liquid VP: 2.4E-011 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):  998.8
       log Kow used: 0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46372 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.83E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.393E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.90  (KowWin est)
  Log Kaw used:  -19.554  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6417
   Biowin2 (Non-Linear Model)     :   0.1963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1273  (months      )
   Biowin4 (Primary Survey Model) :   3.5023  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0128
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2996
 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):  3.2E-009 Pa (2.4E-011 mm Hg)
  Log Koa (Koawin est  ): 20.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  937 
       Octanol/air (Koa) model:  6.98E+007 
   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 =  17.6275 E-12 cm3/molecule-sec
      Half-Life =     0.607 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.281 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    :  1.694E+004
      Log Koc:  4.229 

 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: 0.90 (estimated)

 Volatilization from Water:
    Henry LC:  6.83E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.611E+018  hours   (6.715E+016 days)
    Half-Life from Model Lake : 1.758E+019  hours   (7.325E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       5.09e-010       14.6         1000       
   Water     44.4            1.44e+003    1000       
   Soil      55.5            2.88e+003    1000       
   Sediment  0.0931          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

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