ChemSpider 2D Image | 2-{[5-(4-Methoxybenzyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide | C20H22N4O3S

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

  • Molecular FormulaC20H22N4O3S
  • Average mass398.479 Da
  • Monoisotopic mass398.141266 Da
  • ChemSpider ID2751791

More details:






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

2-{[5-(4-Methoxybenzyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-{[5-(4-Methoxybenzyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide [ACD/IUPAC Name]
2-{[5-(4-Méthoxybenzyl)-4-méthyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, N-(4-methoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
665016-83-1 [RN]
AC1MR4A0
AGN-PC-0KVNR8
AKOS000368256
MCULE-9290963527
MolPort-002-831-036
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-698/41761264 [DBID]
ZINC04648623 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.621
    Molar Refractivity: 111.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 166.96
    ACD/KOC (pH 5.5): 1356.82
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 167.00
    ACD/KOC (pH 7.4): 1357.13
    Polar Surface Area: 104 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 46.8±7.0 dyne/cm
    Molar Volume: 316.0±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) =  3.61
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  579.59  (Adapted Stein & Brown method)
        Melting Pt (deg C):  249.78  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.02E-013  (Modified Grain method)
        Subcooled liquid VP: 2.51E-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):  2.575
           log Kow used: 3.61 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.9438 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.48E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.837E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.61  (KowWin est)
      Log Kaw used:  -14.994  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.604
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0865
       Biowin2 (Non-Linear Model)     :   0.9940
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0733  (months      )
       Biowin4 (Primary Survey Model) :   3.5640  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1044
       Biowin6 (MITI Non-Linear Model):   0.0159
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4737
     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):  3.35E-008 Pa (2.51E-010 mm Hg)
      Log Koa (Koawin est  ): 18.604
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  89.6 
           Octanol/air (Koa) model:  9.86E+005 
       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 =  45.7410 E-12 cm3/molecule-sec
          Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.806 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    :  9.372E+004
          Log Koc:  4.972 
    
     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 = 2.081 (BCF = 120.6)
           log Kow used: 3.61 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.48E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.713E+013  hours   (1.964E+012 days)
        Half-Life from Model Lake : 5.141E+014  hours   (2.142E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:              15.79  percent
        Total biodegradation:        0.21  percent
        Total sludge adsorption:    15.58  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       7.09e-007       5.61         1000       
       Water     9.01            1.44e+003    1000       
       Soil      90              2.88e+003    1000       
       Sediment  1.02            1.3e+004     0          
         Persistence Time: 2.85e+003 hr
    
    
    
    
                        

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