ChemSpider 2D Image | 2-Amino-6-(2-furylmethyl)-7-methyl-4-(5-nitro-2-furyl)-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile | C19H14N4O6

2-Amino-6-(2-furylmethyl)-7-methyl-4-(5-nitro-2-furyl)-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile

  • Molecular FormulaC19H14N4O6
  • Average mass394.338 Da
  • Monoisotopic mass394.091339 Da
  • ChemSpider ID4153267

More details:






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

2-Amino-6-(2-furylmethyl)-7-methyl-4-(5-nitro-2-furyl)-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridin-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-6-(2-furylmethyl)-7-methyl-4-(5-nitro-2-furyl)-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile [ACD/IUPAC Name]
2-Amino-6-(2-furylméthyl)-7-méthyl-4-(5-nitro-2-furyl)-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile [French] [ACD/IUPAC Name]
4H-Pyrano[3,2-c]pyridine-3-carbonitrile, 2-amino-6-(2-furanylmethyl)-5,6-dihydro-7-methyl-4-(5-nitro-2-furanyl)-5-oxo- [ACD/Index Name]
2-amino-6-(2-furylmethyl)-7-methyl-4-(5-nitro(2-furyl))-5-oxo-6-hydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
2-amino-6-(furan-2-ylmethyl)-7-methyl-4-(5-nitrofuran-2-yl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
2-amino-6-(furan-2-ylmethyl)-7-methyl-4-(5-nitrofuran-2-yl)-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
879468-85-6 [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: 704.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.1±3.0 kJ/mol
    Flash Point: 379.9±32.9 °C
    Index of Refraction: 1.689
    Molar Refractivity: 97.2±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 0.76
    ACD/LogD (pH 5.5): 1.26
    ACD/BCF (pH 5.5): 5.31
    ACD/KOC (pH 5.5): 114.94
    ACD/LogD (pH 7.4): 1.26
    ACD/BCF (pH 7.4): 5.33
    ACD/KOC (pH 7.4): 115.29
    Polar Surface Area: 151 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 79.3±5.0 dyne/cm
    Molar Volume: 254.6±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) =  0.97
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  588.43  (Adapted Stein & Brown method)
        Melting Pt (deg C):  253.90  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.73E-013  (Modified Grain method)
        Subcooled liquid VP: 1.48E-010 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):  108.4
           log Kow used: 0.97 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.9133e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Allylic/Vinyl Nitriles
           Vinyl/Allyl Ethers
           Acrylamides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.82E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.264E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.97  (KowWin est)
      Log Kaw used:  -15.705  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.675
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6331
       Biowin2 (Non-Linear Model)     :   0.6209
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9625  (months      )
       Biowin4 (Primary Survey Model) :   3.2757  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.4333
       Biowin6 (MITI Non-Linear Model):   0.0001
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7448
     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):  1.97E-008 Pa (1.48E-010 mm Hg)
      Log Koa (Koawin est  ): 16.675
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  152 
           Octanol/air (Koa) model:  1.16E+004 
       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 = 224.9604 E-12 cm3/molecule-sec
          Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.571 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    34.279373 E-17 cm3/molecule-sec
          Half-Life =     0.033 Days (at 7E11 mol/cm3)
          Half-Life =     48.141 Min
       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    :  1.632E+004
          Log Koc:  4.213 
    
     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: 0.97 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.82E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.412E+014  hours   (1.005E+013 days)
        Half-Life from Model Lake : 2.631E+015  hours   (1.096E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.88  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.79  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       5.33e-007       0.471        1000       
       Water     43.6            1.44e+003    1000       
       Soil      56.3            2.88e+003    1000       
       Sediment  0.0927          1.3e+004     0          
         Persistence Time: 1.28e+003 hr
    
    
    
    
                        

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