ChemSpider 2D Image | 2-{[3-Cyano-4-(2-furyl)-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}-N-(4-nitrophenyl)acetamide | C18H14N4O5S

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

  • Molecular FormulaC18H14N4O5S
  • Average mass398.393 Da
  • Monoisotopic mass398.068481 Da
  • ChemSpider ID3018553

More details:

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

2-{[3-Cyan-4-(2-furyl)-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}-N-(4-nitrophenyl)acetamid [German] [ACD/IUPAC Name]
2-{[3-Cyano-4-(2-furyl)-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}-N-(4-nitrophenyl)acetamide [ACD/IUPAC Name]
2-{[3-Cyano-4-(2-furyl)-6-oxo-1,4,5,6-tétrahydro-2-pyridinyl]sulfanyl}-N-(4-nitrophényl)acétamide [French] [ACD/IUPAC Name]
2-{[3-Cyano-4-(2-furyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(4-nitrophenyl)acetamide
Acetamide, 2-[[3-cyano-4-(2-furanyl)-1,4,5,6-tetrahydro-6-oxo-2-pyridinyl]thio]-N-(4-nitrophenyl)- [ACD/Index Name]
2-((3-cyano-4-(furan-2-yl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl)thio)-N-(4-nitrophenyl)acetamide
2-(3-Cyano-4-furan-2-yl-6-oxo-1,4,5,6-tetrahydro-pyridin-2-ylsulfanyl)-N-(4-nitro-phenyl)-acetamide
2-[[5-cyano-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
2-{[3-cyano-4-(furan-2-yl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(4-nitrophenyl)acetamide
797797-22-9 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 735.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 107.3±3.0 kJ/mol
    Flash Point: 398.7±32.9 °C
    Index of Refraction: 1.675
    Molar Refractivity: 99.9±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.68
    ACD/LogD (pH 5.5): 2.62
    ACD/BCF (pH 5.5): 57.78
    ACD/KOC (pH 5.5): 634.90
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 57.76
    ACD/KOC (pH 7.4): 634.69
    Polar Surface Area: 166 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 76.8±5.0 dyne/cm
    Molar Volume: 266.0±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-016  (Modified Grain method)
    Subcooled liquid VP: 4.48E-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):  54.75
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4791.9 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 :   4.67E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.820E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -14.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.009
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0348
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8835  (months      )
   Biowin4 (Primary Survey Model) :   3.4417  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2188
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3571
 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):  5.97E-011 Pa (4.48E-013 mm Hg)
  Log Koa (Koawin est  ): 16.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.02E+004 
       Octanol/air (Koa) model:  2.51E+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 = 129.2882 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.993 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.056875 E-17 cm3/molecule-sec
      Half-Life =    20.149 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   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    :  4930
      Log Koc:  3.693 

 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 = 0.294 (BCF = 1.969)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.502E+013  hours   (1.043E+012 days)
    Half-Life from Model Lake :  2.73E+014  hours   (1.137E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.002           1.98         1000       
   Water     39              1.44e+003    1000       
   Soil      60.9            2.88e+003    1000       
   Sediment  0.0907          1.3e+004     0          
     Persistence Time: 1.37e+003 hr

    Click to predict properties on the Chemicalize site


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