ChemSpider 2D Image | 11-Methyl-9-oxo-9H-benzo[5,6]chromeno[2,3-b]pyridine-10-carbonitrile | C18H10N2O2

11-Methyl-9-oxo-9H-benzo[5,6]chromeno[2,3-b]pyridine-10-carbonitrile

  • Molecular FormulaC18H10N2O2
  • Average mass286.284 Da
  • Monoisotopic mass286.074219 Da
  • ChemSpider ID1168568

More details:

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

11-Methyl-9-oxo-9H-benzo[5,6]chromeno[2,3-b]pyridin-10-carbonitril [German] [ACD/IUPAC Name]
11-Methyl-9-oxo-9H-benzo[5,6]chromeno[2,3-b]pyridine-10-carbonitrile [ACD/IUPAC Name]
11-Méthyl-9-oxo-9H-benzo[5,6]chroméno[2,3-b]pyridine-10-carbonitrile [French] [ACD/IUPAC Name]
9H-Naphtho[1',2':5,6]pyrano[2,3-b]pyridine-10-carbonitrile, 11-methyl-9-oxo- [ACD/Index Name]
304448-87-1 [RN]

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

ZINC01276640 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 483.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.8±3.0 kJ/mol
    Flash Point: 246.1±31.5 °C
    Index of Refraction: 1.701
    Molar Refractivity: 82.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.02
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 439.78
    ACD/KOC (pH 5.5): 2714.12
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 439.78
    ACD/KOC (pH 7.4): 2714.12
    Polar Surface Area: 62 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 53.2±7.0 dyne/cm
    Molar Volume: 212.7±7.0 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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-010  (Modified Grain method)
    Subcooled liquid VP: 3.32E-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):  1.266
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6522 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 :   7.45E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.041E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -10.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9182
   Biowin2 (Non-Linear Model)     :   0.9731
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4841  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3695  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0120
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1104
 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):  4.43E-006 Pa (3.32E-008 mm Hg)
  Log Koa (Koawin est  ): 14.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.678 
       Octanol/air (Koa) model:  227 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.8186 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.628 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.159000 E-17 cm3/molecule-sec
      Half-Life =     0.363 Days (at 7E11 mol/cm3)
      Half-Life =      8.707 Hrs
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.707E+004
      Log Koc:  4.940 

 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 = 2.727 (BCF = 533.9)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  7.45E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.33E+009  hours   (5.541E+007 days)
    Half-Life from Model Lake : 1.451E+010  hours   (6.044E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       0.000196        2.37         1000       
   Water     10.1            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  6.79            8.1e+003     0          
     Persistence Time: 1.97e+003 hr

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