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

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

  • Molecular FormulaC18H14N4O5S
  • Average mass398.393 Da
  • Monoisotopic mass398.068481 Da
  • ChemSpider ID2215179

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-(2-nitrophenyl)acetamid [German] [ACD/IUPAC Name]
2-{[3-Cyano-4-(2-furyl)-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}-N-(2-nitrophenyl)acetamide [ACD/IUPAC Name]
2-{[3-Cyano-4-(2-furyl)-6-oxo-1,4,5,6-tétrahydro-2-pyridinyl]sulfanyl}-N-(2-nitrophényl)acétamide [French] [ACD/IUPAC Name]
2-{[3-Cyano-4-(2-furyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(2-nitrophenyl)acetamide
Acetamide, 2-[[3-cyano-4-(2-furanyl)-1,4,5,6-tetrahydro-6-oxo-2-pyridinyl]thio]-N-(2-nitrophenyl)- [ACD/Index Name]
2-(3-Cyano-4-furan-2-yl-6-oxo-1,4,5,6-tetrahydro-pyridin-2-ylsulfanyl)-N-(2-nitro-phenyl)-acetamide
2-[[5-cyano-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
2-{[3-cyano-4-(2-furyl)-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]thio}-N-(2-nitrophenyl)acetamide
2-{[3-cyano-4-(furan-2-yl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(2-nitrophenyl)acetamide
693240-81-2 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.5±0.1 g/cm3
    Boiling Point: 720.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.3±3.0 kJ/mol
    Flash Point: 389.7±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: 3.02
    ACD/LogD (pH 5.5): 2.84
    ACD/BCF (pH 5.5): 84.80
    ACD/KOC (pH 5.5): 835.52
    ACD/LogD (pH 7.4): 2.84
    ACD/BCF (pH 7.4): 84.77
    ACD/KOC (pH 7.4): 835.25
    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) =  0.73
    
     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):  165.8
           log Kow used: 0.73 (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 :   1.02E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.262E-018 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.73  (KowWin est)
      Log Kaw used:  -13.380  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.110
          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  ): 14.110
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.02E+004 
           Octanol/air (Koa) model:  31.6 
       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    :  5032
          Log Koc:  3.702 
    
     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: 0.73 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.02E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.146E+012  hours   (4.774E+010 days)
        Half-Life from Model Lake :  1.25E+013  hours   (5.208E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.87  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.78  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       0.0343          1.98         1000       
       Water     47.8            1.44e+003    1000       
       Soil      52.1            2.88e+003    1000       
       Sediment  0.0978          1.3e+004     0          
         Persistence Time: 1.05e+003 hr
    
    
    
    
                        

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