ChemSpider 2D Image | 2-{[4-Ethyl-5-(1-phenoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[3-(trifluoromethyl)phenyl]acetamide | C21H21F3N4O2S

2-{[4-Ethyl-5-(1-phenoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[3-(trifluoromethyl)phenyl]acetamide

  • Molecular FormulaC21H21F3N4O2S
  • Average mass450.477 Da
  • Monoisotopic mass450.133728 Da
  • ChemSpider ID2218042

More details:

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

2-{[4-Ethyl-5-(1-phenoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[3-(trifluormethyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-{[4-Ethyl-5-(1-phenoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[3-(trifluoromethyl)phenyl]acetamide [ACD/IUPAC Name]
2-{[4-Éthyl-5-(1-phénoxyéthyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[3-(trifluorométhyl)phényl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[4-ethyl-5-(1-phenoxyethyl)-4H-1,2,4-triazol-3-yl]thio]-N-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
2-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
2-{[4-ethyl-5-(1-phenoxyethyl)-4H-1,2,4-triazol-3-yl]thio}-N-[3-(trifluoromethyl)phenyl]acetamide
694456-73-0 [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: 1.588
    Molar Refractivity: 114.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.29
    ACD/LogD (pH 5.5): 4.50
    ACD/BCF (pH 5.5): 1548.25
    ACD/KOC (pH 5.5): 6681.63
    ACD/LogD (pH 7.4): 4.50
    ACD/BCF (pH 7.4): 1548.28
    ACD/KOC (pH 7.4): 6681.75
    Polar Surface Area: 94 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 42.5±7.0 dyne/cm
    Molar Volume: 340.4±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-012  (Modified Grain method)
    Subcooled liquid VP: 6.36E-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):  0.1056
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.062433 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.82E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.577E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -12.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4828
   Biowin2 (Non-Linear Model)     :   0.0896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6004  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2108  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0902
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2685
 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):  8.48E-008 Pa (6.36E-010 mm Hg)
  Log Koa (Koawin est  ): 17.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.4 
       Octanol/air (Koa) model:  7.48E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.0495 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.052 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.769E+006
      Log Koc:  6.248 

 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 = 3.039 (BCF = 1093)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  5.82E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.135E+011  hours   (8.896E+009 days)
    Half-Life from Model Lake : 2.329E+012  hours   (9.705E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       1.96e-005       6.11         1000       
   Water     3.13            4.32e+003    1000       
   Soil      85.8            8.64e+003    1000       
   Sediment  11.1            3.89e+004    0          
     Persistence Time: 9.15e+003 hr

    Click to predict properties on the Chemicalize site


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