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

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

  • Molecular FormulaC16H14N6O3S
  • Average mass370.386 Da
  • Monoisotopic mass370.084808 Da
  • ChemSpider ID2225106

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

2-{[4-Methyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-nitrophenyl)acetamid [German] [ACD/IUPAC Name]
2-{[4-Methyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-nitrophenyl)acetamide [ACD/IUPAC Name]
2-{[4-Méthyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-nitrophényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[4-methyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]-N-(4-nitrophenyl)- [ACD/Index Name]
2-(4-methyl-5-(4-pyridyl)(1,2,4-triazol-3-ylthio))-N-(4-nitrophenyl)acetamide
2-(4-Methyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4-nitro-phenyl)-acetamide
2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
2-{[4-methyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}-N-(4-nitrophenyl)acetamide
2-{[4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-nitrophenyl)acetamide
338425-28-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02054426 [DBID]
ZINC04715620 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.720
    Molar Refractivity: 98.9±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): 2.14
    ACD/BCF (pH 5.5): 24.88
    ACD/KOC (pH 5.5): 347.34
    ACD/LogD (pH 7.4): 2.14
    ACD/BCF (pH 7.4): 24.88
    ACD/KOC (pH 7.4): 347.36
    Polar Surface Area: 144 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 66.0±7.0 dyne/cm
    Molar Volume: 250.5±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-013  (Modified Grain method)
    Subcooled liquid VP: 9.45E-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):  20.35
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3124.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.562E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -17.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3218
   Biowin2 (Non-Linear Model)     :   0.0240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9427  (months      )
   Biowin4 (Primary Survey Model) :   3.3917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3686
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1218
 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):  1.26E-008 Pa (9.45E-011 mm Hg)
  Log Koa (Koawin est  ): 20.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  238 
       Octanol/air (Koa) model:  3.88E+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 =   7.8945 E-12 cm3/molecule-sec
      Half-Life =     1.355 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.258 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    :  1.181E+005
      Log Koc:  5.072 

 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 = 1.076 (BCF = 11.91)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.566E+016  hours   (1.486E+015 days)
    Half-Life from Model Lake :  3.89E+017  hours   (1.621E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       3.24e-009       32.5         1000       
   Water     17.3            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 2.2e+003 hr

    Click to predict properties on the Chemicalize site


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