ChemSpider 2D Image | 2-[5-({2-[(3-Acetylphenyl)amino]-2-oxoethyl}sulfanyl)-4-ethyl-4H-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide | C19H20N6O3S2

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

  • Molecular FormulaC19H20N6O3S2
  • Average mass444.530 Da
  • Monoisotopic mass444.103821 Da
  • ChemSpider ID17531710

More details:

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

2-[5-({2-[(3-Acetylphenyl)amino]-2-oxoethyl}sulfanyl)-4-ethyl-4H-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamid [German] [ACD/IUPAC Name]
2-[5-({2-[(3-Acetylphenyl)amino]-2-oxoethyl}sulfanyl)-4-ethyl-4H-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide [ACD/IUPAC Name]
2-[5-({2-[(3-Acétylphényl)amino]-2-oxoéthyl}sulfanyl)-4-éthyl-4H-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acétamide [French] [ACD/IUPAC Name]
4H-1,2,4-Triazole-3-acetamide, 5-[[2-[(3-acetylphenyl)amino]-2-oxoethyl]thio]-4-ethyl-N-2-thiazolyl- [ACD/Index Name]
2-(5-{[2-(3-acetylanilino)-2-oxoethyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)-N-(1,3-thiazol-2-yl)acetamide
2-[5-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide
917211-51-9 [RN]
N-(3-acetylphenyl)-2-[(4-ethyl-5-{[(1,3-thiazol-2-yl)carbamoyl]methyl}-1,2,4-triazol-3-yl)sulfanyl]acetamide
N-(3-acetylphenyl)-2-[(4-ethyl-5-{[(1,3-thiazol-2-yl)carbamoyl]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide

    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: 1.709
    Molar Refractivity: 119.5±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.91
    ACD/LogD (pH 5.5): 2.22
    ACD/BCF (pH 5.5): 28.82
    ACD/KOC (pH 5.5): 385.11
    ACD/LogD (pH 7.4): 2.05
    ACD/BCF (pH 7.4): 19.06
    ACD/KOC (pH 7.4): 254.69
    Polar Surface Area: 172 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 61.5±7.0 dyne/cm
    Molar Volume: 306.2±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  708.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.17E-017  (Modified Grain method)
    Subcooled liquid VP: 9.73E-014 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):  36.17
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  403.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.978E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -21.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0177
   Biowin2 (Non-Linear Model)     :   0.9005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0111  (months      )
   Biowin4 (Primary Survey Model) :   3.5265  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1461
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4931
 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):  1.3E-011 Pa (9.73E-014 mm Hg)
  Log Koa (Koawin est  ): 23.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E+005 
       Octanol/air (Koa) model:  2.54E+010 
   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 =  21.6164 E-12 cm3/molecule-sec
      Half-Life =     0.495 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.938 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    :  4.604E+004
      Log Koc:  4.663 

 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 = -0.053 (BCF = 0.8855)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.141E+019  hours   (2.559E+018 days)
    Half-Life from Model Lake :   6.7E+020  hours   (2.792E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       3.31e-009       11.9         1000       
   Water     24.7            1.44e+003    1000       
   Soil      75.2            2.88e+003    1000       
   Sediment  0.09            1.3e+004     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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