ChemSpider 2D Image | Ethyl 6-[(4-chlorobenzyl)sulfanyl]-5-cyano-4-(2-fluorophenyl)-2-oxo-1,2,3,4-tetrahydro-3-pyridinecarboxylate | C22H18ClFN2O3S

Ethyl 6-[(4-chlorobenzyl)sulfanyl]-5-cyano-4-(2-fluorophenyl)-2-oxo-1,2,3,4-tetrahydro-3-pyridinecarboxylate

  • Molecular FormulaC22H18ClFN2O3S
  • Average mass444.906 Da
  • Monoisotopic mass444.071075 Da
  • ChemSpider ID2183828

More details:

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

3-Pyridinecarboxylic acid, 6-[[(4-chlorophenyl)methyl]thio]-5-cyano-4-(2-fluorophenyl)-1,2,3,4-tetrahydro-2-oxo-, ethyl ester [ACD/Index Name]
6-[(4-Chlorobenzyl)sulfanyl]-5-cyano-4-(2-fluorophényl)-2-oxo-1,2,3,4-tétrahydro-3-pyridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-[(4-chlorobenzyl)sulfanyl]-5-cyano-4-(2-fluorophenyl)-2-oxo-1,2,3,4-tetrahydro-3-pyridinecarboxylate [ACD/IUPAC Name]
ethyl 6-[(4-chlorobenzyl)sulfanyl]-5-cyano-4-(2-fluorophenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate
Ethyl-6-[(4-chlorbenzyl)sulfanyl]-5-cyan-4-(2-fluorphenyl)-2-oxo-1,2,3,4-tetrahydro-3-pyridincarboxylat [German] [ACD/IUPAC Name]
383893-65-0 [RN]
6-(4-Chloro-benzylsulfanyl)-5-cyano-4-(2-fluoro-phenyl)-2-oxo-1,2,3,4-tetrahydro-pyridine-3-carboxylic acid ethyl ester
ethyl 6-[(4-chlorobenzyl)thio]-5-cyano-4-(2-fluorophenyl)-2-oxo-1,2,3,4-tetrahydro-3-pyridinecarboxylate
ethyl 6-[(4-chlorophenyl)methylsulfanyl]-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

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

ChemDiv1_028739 [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: 609.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.6±3.0 kJ/mol
    Flash Point: 322.5±31.5 °C
    Index of Refraction: 1.631
    Molar Refractivity: 113.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.16
    ACD/LogD (pH 5.5): 5.29
    ACD/BCF (pH 5.5): 6169.16
    ACD/KOC (pH 5.5): 17968.86
    ACD/LogD (pH 7.4): 5.26
    ACD/BCF (pH 7.4): 5748.16
    ACD/KOC (pH 7.4): 16742.59
    Polar Surface Area: 104 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 60.4±5.0 dyne/cm
    Molar Volume: 319.2±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.13E-014  (Modified Grain method)
    Subcooled liquid VP: 3.13E-011 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):  0.6933
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6061 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.020E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -12.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2893
   Biowin2 (Non-Linear Model)     :   0.0205
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5312  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3546  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0167
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8285
 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):  4.17E-009 Pa (3.13E-011 mm Hg)
  Log Koa (Koawin est  ): 15.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  719 
       Octanol/air (Koa) model:  1.3E+003 
   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 =  39.4379 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.255 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.056875 E-17 cm3/molecule-sec
      Half-Life =    20.149 Days (at 7E11 mol/cm3)
   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    :  1.337E+005
      Log Koc:  5.126 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.249E-005  L/mol-sec
  Kb Half-Life at pH 8:     675.915  years  
  Kb Half-Life at pH 7:    6759.149  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.095 (BCF = 124.3)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.269E+010  hours   (2.612E+009 days)
    Half-Life from Model Lake : 6.839E+011  hours   (2.849E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.00174         6.42         1000       
   Water     4.61            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.721           3.89e+004    0          
     Persistence Time: 7.59e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement