ChemSpider 2D Image | 2-({4-Ethyl-5-[(2-fluorophenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-methoxyphenyl)acetamide | C20H21FN4O3S

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

  • Molecular FormulaC20H21FN4O3S
  • Average mass416.469 Da
  • Monoisotopic mass416.131836 Da
  • ChemSpider ID3708553

More details:

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

2-({4-Ethyl-5-[(2-fluorophenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-methoxyphenyl)acetamide [ACD/IUPAC Name]
2-({4-Éthyl-5-[(2-fluorophénoxy)méthyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
2-({4-Ethyl-5-[(2-fluorphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-4H-1,2,4-triazol-3-yl]thio]-N-(4-methoxyphenyl)- [ACD/Index Name]
2-({4-ethyl-5-[(2-fluorophenoxy)methyl]-4H-1,2,4-triazol-3-yl}thio)-N-(4-methoxyphenyl)acetamide
2-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
2-[4-Ethyl-5-(2-fluoro-phenoxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(4-methoxy-phenyl)-acetamide
2-{[4-ethyl-5-(2-fluorophenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
2-{4-ethyl-5-[(2-fluorophenoxy)methyl](1,2,4-triazol-3-ylthio)}-N-(4-methoxyphenyl)acetamide
588695-11-8 [RN]
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    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: 1.612
    Molar Refractivity: 111.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.84
    ACD/LogD (pH 5.5): 3.20
    ACD/BCF (pH 5.5): 158.57
    ACD/KOC (pH 5.5): 1307.75
    ACD/LogD (pH 7.4): 3.20
    ACD/BCF (pH 7.4): 158.59
    ACD/KOC (pH 7.4): 1307.84
    Polar Surface Area: 104 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 46.4±7.0 dyne/cm
    Molar Volume: 319.7±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-012  (Modified Grain method)
    Subcooled liquid VP: 2.94E-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):  1.499
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6014 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.021E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -14.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2133
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7014  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6200  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1173
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2537
 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):  3.92E-008 Pa (2.94E-010 mm Hg)
  Log Koa (Koawin est  ): 18.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  76.5 
       Octanol/air (Koa) model:  9.93E+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 =  31.6997 E-12 cm3/molecule-sec
      Half-Life =     0.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.049 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    :  1.765E+005
      Log Koc:  5.247 

 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 = 2.192 (BCF = 155.7)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.433E+013  hours   (1.431E+012 days)
    Half-Life from Model Lake : 3.746E+014  hours   (1.561E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       3.03e-007       8.1          1000       
   Water     4.34            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.972           3.89e+004    0          
     Persistence Time: 7.9e+003 hr

    Click to predict properties on the Chemicalize site


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