ChemSpider 2D Image | 2-Amino-7-methyl-5-oxo-4-pyridin-4-yl-4H,5H-pyrano[4,3-b]pyran-3-carbonitrile | C15H11N3O3

2-Amino-7-methyl-5-oxo-4-pyridin-4-yl-4H,5H-pyrano[4,3-b]pyran-3-carbonitrile

  • Molecular FormulaC15H11N3O3
  • Average mass281.266 Da
  • Monoisotopic mass281.080048 Da
  • ChemSpider ID2372160

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

2-Amino-7-methyl-5-oxo-4-(4-pyridinyl)-4H,5H-pyrano[4,3-b]pyran-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-7-methyl-5-oxo-4-(4-pyridinyl)-4H,5H-pyrano[4,3-b]pyran-3-carbonitrile [ACD/IUPAC Name]
2-Amino-7-méthyl-5-oxo-4-(4-pyridinyl)-4H,5H-pyrano[4,3-b]pyrane-3-carbonitrile [French] [ACD/IUPAC Name]
2-amino-7-methyl-5-oxo-4-(pyridin-4-yl)-4H,5H-pyrano[4,3-b]pyran-3-carbonitrile
2-Amino-7-methyl-5-oxo-4-pyridin-4-yl-4H,5H-pyrano[4,3-b]pyran-3-carbonitrile
4H,5H-Pyrano[4,3-b]pyran-3-carbonitrile, 2-amino-7-methyl-5-oxo-4-(4-pyridinyl)- [ACD/Index Name]
2-amino-7-methyl-5-oxo-4-(4-pyridyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile
2-amino-7-methyl-5-oxo-4-(pyridin-4-yl)-4H,5H-pyrano[3,2-c]pyran-3-carbonitrile
2-amino-7-methyl-5-oxo-4-pyridin-4-yl-4H-pyrano[3,2-c]pyran-3-carbonitrile
300804-03-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0567/0026142 [DBID]
BAS 00779730 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 600.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.4±3.0 kJ/mol
    Flash Point: 317.1±31.5 °C
    Index of Refraction: 1.662
    Molar Refractivity: 72.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.21
    ACD/LogD (pH 5.5): 0.63
    ACD/BCF (pH 5.5): 1.67
    ACD/KOC (pH 5.5): 47.16
    ACD/LogD (pH 7.4): 0.72
    ACD/BCF (pH 7.4): 2.09
    ACD/KOC (pH 7.4): 58.94
    Polar Surface Area: 98 Å2
    Polarizability: 28.7±0.5 10-24cm3
    Surface Tension: 70.4±5.0 dyne/cm
    Molar Volume: 196.0±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) =  -0.68
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  480.10  (Adapted Stein & Brown method)
        Melting Pt (deg C):  203.30  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.14E-009  (Modified Grain method)
        Subcooled liquid VP: 8.71E-008 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):  1e+006
           log Kow used: -0.68 (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:
           Acrylates
           Aliphatic Amines
           Allylic/Vinyl Nitriles
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.45E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.219E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.68  (KowWin est)
      Log Kaw used:  -10.999  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.319
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8014
       Biowin2 (Non-Linear Model)     :   0.9874
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3622  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5520  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3217
       Biowin6 (MITI Non-Linear Model):   0.0486
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.9529
     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):  1.16E-005 Pa (8.71E-008 mm Hg)
      Log Koa (Koawin est  ): 10.319
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.258 
           Octanol/air (Koa) model:  0.00512 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.903 
           Mackay model           :  0.954 
           Octanol/air (Koa) model:  0.29 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 134.2638 E-12 cm3/molecule-sec
          Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.956 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
       Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  381.2
          Log Koc:  2.581 
    
     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: -0.68 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.45E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.008E+009  hours   (1.67E+008 days)
        Half-Life from Model Lake : 4.372E+010  hours   (1.822E+009 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       5.01e-005       0.565        1000       
       Water     46.3            900          1000       
       Soil      53.6            1.8e+003     1000       
       Sediment  0.0891          8.1e+003     0          
         Persistence Time: 974 hr
    
    
    
    
                        

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