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ChemSpider 2D Image | Ethyl {[4-(4-fluorobenzyl)-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate | C14H13F4N3O2S

Ethyl {[4-(4-fluorobenzyl)-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate

  • Molecular FormulaC14H13F4N3O2S
  • Average mass363.331 Da
  • Monoisotopic mass363.066467 Da
  • ChemSpider ID2836690

More details:






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

{[4-(4-Fluorobenzyl)-5-(trifluorométhyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[4-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]thio]-, ethyl ester [ACD/Index Name]
Ethyl {[4-(4-fluorobenzyl)-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate [ACD/IUPAC Name]
Ethyl-{[4-(4-fluorbenzyl)-5-(trifluormethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetat [German] [ACD/IUPAC Name]
294853-35-3 [RN]
ethyl 2-({4-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetate
ethyl 2-{[4-(4-fluorobenzyl)-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
ethyl 2-{4-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-ylthio }acetate
ETHYL-2-((4-(4-FLUOROBENZYL)-5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL)SULFANYL)ACETATE
MFCD02169877 [MDL number]

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

ZINC04107124 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 435.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.2±3.0 kJ/mol
    Flash Point: 217.3±31.5 °C
    Index of Refraction: 1.554
    Molar Refractivity: 81.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.15
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 231.06
    ACD/KOC (pH 5.5): 1712.21
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 231.06
    ACD/KOC (pH 7.4): 1712.21
    Polar Surface Area: 82 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 39.7±7.0 dyne/cm
    Molar Volume: 255.6±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) =  3.83
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  390.41  (Adapted Stein & Brown method)
        Melting Pt (deg C):  158.47  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.1E-007  (Modified Grain method)
        Subcooled liquid VP: 1.42E-005 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):  2.752
           log Kow used: 3.83 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5.2778 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.46E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.060E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.83  (KowWin est)
      Log Kaw used:  -6.998  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.828
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.5817
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6166  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.2916  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1209
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5913
     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):  0.00189 Pa (1.42E-005 mm Hg)
      Log Koa (Koawin est  ): 10.828
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00158 
           Octanol/air (Koa) model:  0.0165 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0541 
           Mackay model           :  0.113 
           Octanol/air (Koa) model:  0.569 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   7.9297 E-12 cm3/molecule-sec
          Half-Life =     1.349 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    16.186 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0833 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.124E+005
          Log Koc:  5.327 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.587E+000  L/mol-sec
      Kb Half-Life at pH 8:       5.055  days   
      Kb Half-Life at pH 7:      50.545  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.250 (BCF = 177.7)
           log Kow used: 3.83 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.46E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.537E+005  hours   (1.89E+004 days)
        Half-Life from Model Lake : 4.949E+006  hours   (2.062E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              22.95  percent
        Total biodegradation:        0.26  percent
        Total sludge adsorption:    22.69  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       0.0044          32.4         1000       
       Water     4.29            4.32e+003    1000       
       Soil      94.5            8.64e+003    1000       
       Sediment  1.16            3.89e+004    0          
         Persistence Time: 7.85e+003 hr
    
    
    
    
                        

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