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Search term: MF = 'C_{23}H_{23}N_{5}O_{2}S_{2}'
ChemSpider 2D Image | 2-{[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl}-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide | C23H23N5O2S2

2-{[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl}-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide

  • Molecular FormulaC23H23N5O2S2
  • Average mass465.591 Da
  • Monoisotopic mass465.129303 Da
  • ChemSpider ID2212310

More details:

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

2-{[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl}-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide
2-{[4-Ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamid [German] [ACD/IUPAC Name]
2-{[4-Ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide [ACD/IUPAC Name]
2-{[4-Éthyl-5-(4-méthoxyphényl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(5-méthyl-4-phényl-1,3-thiazol-2-yl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[4-ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]thio]-N-(5-methyl-4-phenyl-2-thiazolyl)- [ACD/Index Name]
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide
2-[4-Ethyl-5-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-methyl-4-phenyl-thiazol-2-yl)-acetamide
2-{[4-ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide
535945-75-6 [RN]

    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: 1.681
    Molar Refractivity: 131.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.46
    ACD/LogD (pH 5.5): 4.89
    ACD/BCF (pH 5.5): 3051.55
    ACD/KOC (pH 5.5): 10805.27
    ACD/LogD (pH 7.4): 4.53
    ACD/BCF (pH 7.4): 1320.80
    ACD/KOC (pH 7.4): 4676.81
    Polar Surface Area: 135 Å2
    Polarizability: 52.3±0.5 10-24cm3
    Surface Tension: 52.5±7.0 dyne/cm
    Molar Volume: 348.3±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-016  (Modified Grain method)
    Subcooled liquid VP: 2.9E-013 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):  0.01988
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14961 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.242E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -17.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0507
   Biowin2 (Non-Linear Model)     :   0.9762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0051  (months      )
   Biowin4 (Primary Survey Model) :   3.3949  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1361
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6734
 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):  3.87E-011 Pa (2.9E-013 mm Hg)
  Log Koa (Koawin est  ): 23.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.76E+004 
       Octanol/air (Koa) model:  8.09E+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 =  27.7806 E-12 cm3/molecule-sec
      Half-Life =     0.385 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.620 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    :  4.768E+006
      Log Koc:  6.678 

 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 = 3.606 (BCF = 4039)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.371E+016  hours   (1.821E+015 days)
    Half-Life from Model Lake : 4.769E+017  hours   (1.987E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              89.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  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       6.18e-007       9.24         1000       
   Water     3.69            1.44e+003    1000       
   Soil      58.9            2.88e+003    1000       
   Sediment  37.4            1.3e+004     0          
     Persistence Time: 4.47e+003 hr

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