ChemSpider 2D Image | 2-(3-Pyridinylmethyl)-1H-chromeno[2,3-b][1,6]naphthyridine-1,11(2H)-dione | C21H13N3O3

2-(3-Pyridinylmethyl)-1H-chromeno[2,3-b][1,6]naphthyridine-1,11(2H)-dione

  • Molecular FormulaC21H13N3O3
  • Average mass355.346 Da
  • Monoisotopic mass355.095703 Da
  • ChemSpider ID1223472

More details:

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

1H-[1]Benzopyrano[2,3-b][1,6]naphthyridine-1,11(2H)-dione, 2-(3-pyridinylmethyl)- [ACD/Index Name]
2-(3-Pyridinylmethyl)-1H-[1]benzopyrano[2,3-b][1,6]naphthyridine-1,11(2H)-dione
2-(3-Pyridinylmethyl)-1H-chromeno[2,3-b][1,6]naphthyridin-1,11(2H)-dion [German] [ACD/IUPAC Name]
2-(3-Pyridinylmethyl)-1H-chromeno[2,3-b][1,6]naphthyridine-1,11(2H)-dione [ACD/IUPAC Name]
2-(3-Pyridinylméthyl)-1H-chroméno[2,3-b][1,6]naphtyridine-1,11(2H)-dione [French] [ACD/IUPAC Name]
303995-56-4 [RN]
2-[(pyridin-3-yl)methyl]-2,11-dihydro-1H-6-oxa-2,5-diazatetracene-1,11-dione
MFCD00138662 [MDL number]

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

Bionet1_000098 [DBID]
CDS1_001074 [DBID]
DivK1c_002114 [DBID]
MLS000543107 [DBID]
SMR000169076 [DBID]
ZINC01395619 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 645.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.3±3.0 kJ/mol
    Flash Point: 344.4±31.5 °C
    Index of Refraction: 1.712
    Molar Refractivity: 96.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.22
    ACD/LogD (pH 5.5): 2.33
    ACD/BCF (pH 5.5): 33.94
    ACD/KOC (pH 5.5): 423.01
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 37.05
    ACD/KOC (pH 7.4): 461.77
    Polar Surface Area: 72 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 73.8±3.0 dyne/cm
    Molar Volume: 246.0±3.0 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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.43E-012  (Modified Grain method)
    Subcooled liquid VP: 1.09E-009 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):  135.3
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7761 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.877E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -17.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6181
   Biowin2 (Non-Linear Model)     :   0.3043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8507  (months      )
   Biowin4 (Primary Survey Model) :   3.5579  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0582
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3232
 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):  1.45E-007 Pa (1.09E-009 mm Hg)
  Log Koa (Koawin est  ): 19.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.6 
       Octanol/air (Koa) model:  4.71E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.1360 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.208 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.868E+004
      Log Koc:  4.948 

 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 = 0.099 (BCF = 1.257)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.417E+015  hours   (2.674E+014 days)
    Half-Life from Model Lake :     7E+016  hours   (2.917E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       1.5e-009        3.3          1000       
   Water     20.5            1.44e+003    1000       
   Soil      79.4            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 2.02e+003 hr

    Click to predict properties on the Chemicalize site


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