ChemSpider 2D Image | 2-{[3-Cyano-4-(4-ethoxyphenyl)-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}-N-phenylacetamide | C22H21N3O3S

2-{[3-Cyano-4-(4-ethoxyphenyl)-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}-N-phenylacetamide

  • Molecular FormulaC22H21N3O3S
  • Average mass407.485 Da
  • Monoisotopic mass407.130371 Da
  • ChemSpider ID2394703

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

2-{[3-Cyan-4-(4-ethoxyphenyl)-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}-N-phenylacetamid [German] [ACD/IUPAC Name]
2-{[3-Cyano-4-(4-ethoxyphenyl)-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}-N-phenylacetamide [ACD/IUPAC Name]
2-{[3-Cyano-4-(4-éthoxyphényl)-6-oxo-1,4,5,6-tétrahydro-2-pyridinyl]sulfanyl}-N-phénylacétamide [French] [ACD/IUPAC Name]
2-{[3-cyano-4-(4-ethoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-phenylacetamide
Acetamide, 2-[[3-cyano-4-(4-ethoxyphenyl)-1,4,5,6-tetrahydro-6-oxo-2-pyridinyl]thio]-N-phenyl- [ACD/Index Name]
2-((3-cyano-4-(4-ethoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl)thio)-N-phenylacetamide
2-[[(4R)-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide
2-[[5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide
2-[3-cyano-4-(4-ethoxyphenyl)-6-oxo(2-1,4,5-trihydropyridylthio)]-N-phenylacetamide
2-[3-Cyano-4-(4-ethoxy-phenyl)-6-oxo-1,4,5,6-tetrahydro-pyridin-2-ylsulfanyl]-N-phenyl-acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1931/0081284 [DBID]
AG-205/37159070 [DBID]
BAS 02589934 [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: 699.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.4±3.0 kJ/mol
    Flash Point: 376.9±31.5 °C
    Index of Refraction: 1.644
    Molar Refractivity: 112.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.38
    ACD/LogD (pH 5.5): 3.93
    ACD/BCF (pH 5.5): 574.45
    ACD/KOC (pH 5.5): 3286.05
    ACD/LogD (pH 7.4): 3.93
    ACD/BCF (pH 7.4): 574.37
    ACD/KOC (pH 7.4): 3285.62
    Polar Surface Area: 117 Å2
    Polarizability: 44.6±0.5 10-24cm3
    Surface Tension: 62.9±5.0 dyne/cm
    Molar Volume: 310.4±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E-016  (Modified Grain method)
    Subcooled liquid VP: 4.56E-013 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):  31.83
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  152.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.32E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.856E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -13.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5955
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9969  (months      )
   Biowin4 (Primary Survey Model) :   3.6190  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2032
   Biowin6 (MITI Non-Linear Model):   0.0307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9913
 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):  6.08E-011 Pa (4.56E-013 mm Hg)
  Log Koa (Koawin est  ): 15.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.93E+004 
       Octanol/air (Koa) model:  587 
   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 =  76.1188 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.686 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    :  1.035E+004
      Log Koc:  4.015 

 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 = 0.807 (BCF = 6.417)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  9.32E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.268E+012  hours   (5.284E+010 days)
    Half-Life from Model Lake : 1.383E+013  hours   (5.764E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.0238          3.35         1000       
   Water     25.1            1.44e+003    1000       
   Soil      74.7            2.88e+003    1000       
   Sediment  0.0948          1.3e+004     0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


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