ChemSpider 2D Image | Ethyl 2-{[3-cyano-4-(4-fluorophenyl)-6-phenyl-2-pyridinyl]sulfanyl}propanoate | C23H19FN2O2S

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

  • Molecular FormulaC23H19FN2O2S
  • Average mass406.473 Da
  • Monoisotopic mass406.115112 Da
  • ChemSpider ID2932530

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

2-{[3-Cyano-4-(4-fluorophényl)-6-phényl-2-pyridinyl]sulfanyl}propanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-{[3-cyano-4-(4-fluorophenyl)-6-phenyl-2-pyridinyl]sulfanyl}propanoate [ACD/IUPAC Name]
ethyl 2-{[3-cyano-4-(4-fluorophenyl)-6-phenylpyridin-2-yl]sulfanyl}propanoate
Ethyl-2-{[3-cyan-4-(4-fluorphenyl)-6-phenyl-2-pyridinyl]sulfanyl}propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-[[3-cyano-4-(4-fluorophenyl)-6-phenyl-2-pyridinyl]thio]-, ethyl ester [ACD/Index Name]
2-[3-Cyano-4-(4-fluoro-phenyl)-6-phenyl-pyridin-2-ylsulfanyl]-propionic acid ethyl ester
339187-70-1 [RN]
ethyl 2-((3-cyano-4-(4-fluorophenyl)-6-phenylpyridin-2-yl)thio)propanoate
ethyl 2-[3-cyano-4-(4-fluorophenyl)-6-phenyl-2-pyridylthio]propanoate
ethyl 2-[3-cyano-4-(4-fluorophenyl)-6-phenylpyridin-2-yl]sulfanylpropanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0442/0020417 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 546.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.6±3.0 kJ/mol
    Flash Point: 284.5±30.1 °C
    Index of Refraction: 1.627
    Molar Refractivity: 111.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.43
    ACD/LogD (pH 5.5): 5.34
    ACD/BCF (pH 5.5): 6738.10
    ACD/KOC (pH 5.5): 19145.13
    ACD/LogD (pH 7.4): 5.34
    ACD/BCF (pH 7.4): 6738.10
    ACD/KOC (pH 7.4): 19145.13
    Polar Surface Area: 88 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 59.5±5.0 dyne/cm
    Molar Volume: 314.9±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) =  5.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-011  (Modified Grain method)
    Subcooled liquid VP: 2.21E-009 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):  0.02579
       log Kow used: 5.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.08065 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.655E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.58  (KowWin est)
  Log Kaw used:  -10.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1987
   Biowin2 (Non-Linear Model)     :   0.0120
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7596  (months      )
   Biowin4 (Primary Survey Model) :   3.4247  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0161
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6139
 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):  2.95E-007 Pa (2.21E-009 mm Hg)
  Log Koa (Koawin est  ): 15.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.2 
       Octanol/air (Koa) model:  1.02E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.4897 E-12 cm3/molecule-sec
      Half-Life =     0.931 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.171 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.125E+006
      Log Koc:  6.051 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.371E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.520  days   
  Kb Half-Life at pH 7:       5.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.600 (BCF = 3984)
       log Kow used: 5.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.293E+008  hours   (2.206E+007 days)
    Half-Life from Model Lake : 5.775E+009  hours   (2.406E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              89.21  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.46  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       0.00412         22.3         1000       
   Water     3.75            1.44e+003    1000       
   Soil      58.9            2.88e+003    1000       
   Sediment  37.3            1.3e+004     0          
     Persistence Time: 4.42e+003 hr

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