ChemSpider 2D Image | Ethyl {[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}acetate | C17H12F4N2O2S

Ethyl {[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}acetate

  • Molecular FormulaC17H12F4N2O2S
  • Average mass384.348 Da
  • Monoisotopic mass384.055573 Da
  • ChemSpider ID923812

More details:

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

{[3-Cyano-6-(4-fluorophényl)-4-(trifluorométhyl)-2-pyridinyl]sulfanyl}acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]thio]-, ethyl ester [ACD/Index Name]
Ethyl {[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}acetate [ACD/IUPAC Name]
Ethyl-{[3-cyan-6-(4-fluorphenyl)-4-(trifluormethyl)-2-pyridinyl]sulfanyl}acetat [German] [ACD/IUPAC Name]
618078-33-4 [RN]
ethyl {[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetate
ethyl 2-((3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)pyridin-2-yl)thio)acetate
ethyl 2-[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridylthio]acetate
ethyl 2-{[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetate

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

BAS 06261671 [DBID]
NCGC00101108-01 [DBID]
ZINC00799057 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 471.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.5±3.0 kJ/mol
    Flash Point: 239.2±28.7 °C
    Index of Refraction: 1.558
    Molar Refractivity: 87.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.89
    ACD/LogD (pH 5.5): 3.93
    ACD/BCF (pH 5.5): 567.36
    ACD/KOC (pH 5.5): 3257.00
    ACD/LogD (pH 7.4): 3.93
    ACD/BCF (pH 7.4): 567.36
    ACD/KOC (pH 7.4): 3257.00
    Polar Surface Area: 88 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 51.8±5.0 dyne/cm
    Molar Volume: 270.7±5.0 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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-008  (Modified Grain method)
    Subcooled liquid VP: 7.11E-007 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):  0.388
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.77393 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.138E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -8.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4392
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2736  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1773  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1604
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1443
 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):  9.48E-005 Pa (7.11E-007 mm Hg)
  Log Koa (Koawin est  ): 12.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0316 
       Octanol/air (Koa) model:  0.741 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.533 
       Mackay model           :  0.717 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5392 E-12 cm3/molecule-sec
      Half-Life =     1.931 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.172 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.625 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.286E+005
      Log Koc:  5.109 

 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 = 2.662 (BCF = 459.3)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.041E+006  hours   (2.517E+005 days)
    Half-Life from Model Lake :  6.59E+007  hours   (2.746E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.000773        46.3         1000       
   Water     3.71            4.32e+003    1000       
   Soil      92.2            8.64e+003    1000       
   Sediment  4.11            3.89e+004    0          
     Persistence Time: 8.42e+003 hr

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