ChemSpider 2D Image | 2-(2,6-Dimethylphenoxy)-N-{[5-({2-[(4-ethoxyphenyl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}acetamide | C24H29N5O4S

2-(2,6-Dimethylphenoxy)-N-{[5-({2-[(4-ethoxyphenyl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}acetamide

  • Molecular FormulaC24H29N5O4S
  • Average mass483.583 Da
  • Monoisotopic mass483.194031 Da
  • ChemSpider ID2211841

More details:






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

2-(2,6-Dimethylphenoxy)-N-{[5-({2-[(4-ethoxyphenyl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}acetamid [German] [ACD/IUPAC Name]
2-(2,6-Dimethylphenoxy)-N-{[5-({2-[(4-ethoxyphenyl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}acetamide [ACD/IUPAC Name]
2-(2,6-Diméthylphénoxy)-N-{[5-({2-[(4-éthoxyphényl)amino]-2-oxoéthyl}sulfanyl)-4-méthyl-4H-1,2,4-triazol-3-yl]méthyl}acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(2,6-dimethylphenoxy)-N-[[5-[[2-[(4-ethoxyphenyl)amino]-2-oxoethyl]thio]-4-methyl-4H-1,2,4-triazol-3-yl]methyl]- [ACD/Index Name]
2-(2,6-dimethylphenoxy)-N-[(5-{[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]acetamide
2-(2,6-dimethylphenoxy)-N-{[5-({2-[(4-ethoxyphenyl)amino]-2-oxoethyl}thio)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}acetamide
2-(5-{[2-(2,6-Dimethyl-phenoxy)-acetylamino]-methyl}-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4-ethoxy-phenyl)-acetamide

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

AN-698/41466782 [DBID]
ZINC08400725 [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: 1.616
Molar Refractivity: 133.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 271.05
ACD/KOC (pH 5.5): 1919.44
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 271.08
ACD/KOC (pH 7.4): 1919.61
Polar Surface Area: 133 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 47.1±7.0 dyne/cm
Molar Volume: 381.2±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  722.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-017  (Modified Grain method)
    Subcooled liquid VP: 4.22E-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):  0.7546
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0253 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.872E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -17.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3108
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7561  (months      )
   Biowin4 (Primary Survey Model) :   3.5781  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1510
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4437
 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):  5.63E-012 Pa (4.22E-014 mm Hg)
  Log Koa (Koawin est  ): 20.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.33E+005 
       Octanol/air (Koa) model:  1.8E+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 =  69.3116 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.852 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    :  3.284E+005
      Log Koc:  5.516 

 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 = 2.079 (BCF = 120)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.467E+015  hours   (3.945E+014 days)
    Half-Life from Model Lake : 1.033E+017  hours   (4.303E+015 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       3.46e-005       3.7          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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