ChemSpider 2D Image | 2-{[3-Cyano-4-(4-ethylphenyl)-6-hydroxy-4,5-dihydropyridin-2-yl]sulfanyl}-N-mesitylacetamide | C25H27N3O2S

2-{[3-Cyano-4-(4-ethylphenyl)-6-hydroxy-4,5-dihydropyridin-2-yl]sulfanyl}-N-mesitylacetamide

  • Molecular FormulaC25H27N3O2S
  • Average mass433.566 Da
  • Monoisotopic mass433.182404 Da
  • ChemSpider ID2214290

More details:

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

2-{[3-Cyan-4-(4-ethylphenyl)-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}-N-mesitylacetamid [German] [ACD/IUPAC Name]
2-{[3-Cyano-4-(4-ethylphenyl)-6-hydroxy-4,5-dihydropyridin-2-yl]sulfanyl}-N-mesitylacetamide
2-{[3-Cyano-4-(4-ethylphenyl)-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}-N-mesitylacetamide [ACD/IUPAC Name]
2-{[3-Cyano-4-(4-éthylphényl)-6-oxo-1,4,5,6-tétrahydro-2-pyridinyl]sulfanyl}-N-mésitylacétamide [French] [ACD/IUPAC Name]
2-{[3-Cyano-4-(4-ethylphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-mesitylacetamide
Acetamide, 2-[[3-cyano-4-(4-ethylphenyl)-1,4,5,6-tetrahydro-6-oxo-2-pyridinyl]thio]-N-(2,4,6-trimethylphenyl)- [ACD/Index Name]
acetamide, 2-[[3-cyano-4-(4-ethylphenyl)-4,5-dihydro-6-hydroxy-2-pyridinyl]thio]-N-(2,4,6-trimethylphenyl)-
2-[[5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
2-[3-Cyano-4-(4-ethyl-phenyl)-6-oxo-1,4,5,6-tetrahydro-pyridin-2-ylsulfanyl]-N-(2,4,6-trimethyl-phenyl)-acetamide
2-{[3-cyano-4-(4-ethylphenyl)-6-hydroxy-4,5-dihydropyridin-2-yl]sulfanyl}-N-(2,4,6-trimethylphenyl)acetamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 663.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.6±3.0 kJ/mol
    Flash Point: 355.0±31.5 °C
    Index of Refraction: 1.627
    Molar Refractivity: 124.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.31
    ACD/LogD (pH 5.5): 5.30
    ACD/BCF (pH 5.5): 6318.68
    ACD/KOC (pH 5.5): 18281.25
    ACD/LogD (pH 7.4): 5.30
    ACD/BCF (pH 7.4): 6321.16
    ACD/KOC (pH 7.4): 18288.41
    Polar Surface Area: 107 Å2
    Polarizability: 49.4±0.5 10-24cm3
    Surface Tension: 57.7±5.0 dyne/cm
    Molar Volume: 351.4±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  706.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.35E-017  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  3.156
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7283 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 :   2.34E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.329E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -12.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5418
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6760  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2252  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0750
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3643
 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):  1.49E-011 Pa (1.12E-013 mm Hg)
  Log Koa (Koawin est  ): 14.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E+005 
       Octanol/air (Koa) model:  223 
   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 =  57.1388 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.246 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    :  1.092E+005
      Log Koc:  5.038 

 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 = 1.565 (BCF = 36.76)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.21E+010  hours   (2.171E+009 days)
    Half-Life from Model Lake : 5.684E+011  hours   (2.368E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       0.0419          4.45         1000       
   Water     9.59            4.32e+003    1000       
   Soil      90.1            8.64e+003    1000       
   Sediment  0.232           3.89e+004    0          
     Persistence Time: 3.95e+003 hr

    Click to predict properties on the Chemicalize site


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