ChemSpider 2D Image | N-(3,5-Dimethylphenyl)-2-[(4-ethyl-5-{[(4-methoxyphenyl)amino]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide | C22H27N5O2S

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

  • Molecular FormulaC22H27N5O2S
  • Average mass425.547 Da
  • Monoisotopic mass425.188538 Da
  • ChemSpider ID976667

More details:

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

Acetamide, N-(3,5-dimethylphenyl)-2-[[4-ethyl-5-[[(4-methoxyphenyl)amino]methyl]-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
N-(3,5-Dimethylphenyl)-2-[(4-ethyl-5-{[(4-methoxyphenyl)amino]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(3,5-Dimethylphenyl)-2-[(4-ethyl-5-{[(4-methoxyphenyl)amino]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(3,5-Diméthylphényl)-2-[(4-éthyl-5-{[(4-méthoxyphényl)amino]méthyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
335220-61-6 [RN]
AC1LMA35
AGN-PC-0K18HX
DLAARJHRUPFPIA-UHFFFAOYSA-N
MCULE-6533739411
MolPort-000-010-089
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/40751739 [DBID]
ASN 02137431 [DBID]
ZINC00899016 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.623
    Molar Refractivity: 121.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.03
    ACD/LogD (pH 5.5): 3.94
    ACD/BCF (pH 5.5): 579.28
    ACD/KOC (pH 5.5): 3295.32
    ACD/LogD (pH 7.4): 3.94
    ACD/BCF (pH 7.4): 585.69
    ACD/KOC (pH 7.4): 3331.83
    Polar Surface Area: 106 Å2
    Polarizability: 48.3±0.5 10-24cm3
    Surface Tension: 45.4±7.0 dyne/cm
    Molar Volume: 345.4±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.13E-014  (Modified Grain method)
    Subcooled liquid VP: 3.49E-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):  0.9918
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52015 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.77E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.590E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -16.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7626
   Biowin2 (Non-Linear Model)     :   0.7600
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8618  (months      )
   Biowin4 (Primary Survey Model) :   3.2709  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2053
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3576
 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):  4.65E-009 Pa (3.49E-011 mm Hg)
  Log Koa (Koawin est  ): 20.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  645 
       Octanol/air (Koa) model:  1E+008 
   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 = 137.9738 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.930 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    :  9.247E+005
      Log Koc:  5.966 

 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 = 2.303 (BCF = 200.9)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.532E+015  hours   (1.055E+014 days)
    Half-Life from Model Lake : 2.762E+016  hours   (1.151E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       1.05e-007       1.86         1000       
   Water     8.62            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  2.02            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

    Click to predict properties on the Chemicalize site


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