ChemSpider 2D Image | 2-{[3,5-Dicyano-4-(2-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}acetamide | C16H14N4O3S

2-{[3,5-Dicyano-4-(2-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}acetamide

  • Molecular FormulaC16H14N4O3S
  • Average mass342.372 Da
  • Monoisotopic mass342.078674 Da
  • ChemSpider ID2384130

More details:

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

2-{[3,5-Dicyan-4-(2-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
2-{[3,5-Dicyano-4-(2-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}acetamide [ACD/IUPAC Name]
2-{[3,5-Dicyano-4-(2-méthoxyphényl)-6-oxo-1,4,5,6-tétrahydro-2-pyridinyl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[3,5-dicyano-1,4,5,6-tetrahydro-4-(2-methoxyphenyl)-6-oxo-2-pyridinyl]thio]- [ACD/Index Name]
2-[[(3S,4R)-3,5-dicyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
2-[[3,5-dicyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
2-[3,5-Dicyano-4-(2-methoxy-phenyl)-6-oxo-1,4,5,6-tetrahydro-pyridin-2-ylsulfanyl]-acetamide
2-[3,5-dicyano-4-(2-methoxyphenyl)-6-oxo-2-1,4,5-trihydropyridylthio]acetamide
2-{[3,5-dicyano-4-(2-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetamide
309266-89-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2058/0086596 [DBID]
AG-205/12908242 [DBID]
BAS 01369387 [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: 693.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.6±3.0 kJ/mol
    Flash Point: 373.1±31.5 °C
    Index of Refraction: 1.644
    Molar Refractivity: 87.6±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.50
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 154 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 73.9±5.0 dyne/cm
    Molar Volume: 241.8±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) =  -0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.62E-015  (Modified Grain method)
    Subcooled liquid VP: 4.47E-012 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):  616.9
       log Kow used: -0.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   5.28E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.834E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.62  (KowWin est)
  Log Kaw used:  -16.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.8054
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0364  (months      )
   Biowin4 (Primary Survey Model) :   3.6428  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3708
   Biowin6 (MITI Non-Linear Model):   0.0610
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5989
 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):  5.96E-010 Pa (4.47E-012 mm Hg)
  Log Koa (Koawin est  ): 16.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.03E+003 
       Octanol/air (Koa) model:  2.73E+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 =  59.8369 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.145 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    :  2653
      Log Koc:  3.424 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.62 (estimated)

 Volatilization from Water:
    Henry LC:  5.28E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.052E+015  hours   (8.549E+013 days)
    Half-Life from Model Lake : 2.238E+016  hours   (9.326E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.46e-006       4.25         1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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