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ChemSpider 2D Image | 3-(1-Benzofuran-2-yl)-1-(2-pyridinylmethoxy)-2(1H)-quinoxalinone 4-oxide | C22H15N3O4

3-(1-Benzofuran-2-yl)-1-(2-pyridinylmethoxy)-2(1H)-quinoxalinone 4-oxide

  • Molecular FormulaC22H15N3O4
  • Average mass385.372 Da
  • Monoisotopic mass385.106262 Da
  • ChemSpider ID1081886

More details:

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

2(1H)-Quinoxalinone, 3-(2-benzofuranyl)-1-(2-pyridinylmethoxy)-, 4-oxide [ACD/Index Name]
3-(1-Benzofuran-2-yl)-1-(2-pyridinylmethoxy)-2(1H)-chinoxalinon-4-oxid [German] [ACD/IUPAC Name]
3-(1-Benzofuran-2-yl)-1-(2-pyridinylmethoxy)-2(1H)-quinoxalinone 4-oxide [ACD/IUPAC Name]
3-(1-benzofuran-2-yl)-1-(pyridin-2-ylmethoxy)quinoxalin-2(1H)-one 4-oxide
4-Oxyde de 3-(1-benzofuran-2-yl)-1-(2-pyridinylméthoxy)-2(1H)-quinoxalinone [French] [ACD/IUPAC Name]
2-(1-BENZOFURAN-2-YL)-3-OXO-4-(PYRIDIN-2-YLMETHOXY)QUINOXALIN-1-IUM-1-OLATE
3-(1-benzofuran-2-yl)-4-oxido-1-(pyridin-2-ylmethoxy)quinoxalin-4-ium-2-one
385421-17-0 [RN]
cid_1290156

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

MLS000536906 [DBID]
SMR000143543 [DBID]
ZINC01111853 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 597.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.0±3.0 kJ/mol
    Flash Point: 315.2±32.9 °C
    Index of Refraction: 1.739
    Molar Refractivity: 107.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.02
    ACD/LogD (pH 5.5): 3.60
    ACD/BCF (pH 5.5): 318.82
    ACD/KOC (pH 5.5): 2146.70
    ACD/LogD (pH 7.4): 3.61
    ACD/BCF (pH 7.4): 323.64
    ACD/KOC (pH 7.4): 2179.11
    Polar Surface Area: 84 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 75.1±5.0 dyne/cm
    Molar Volume: 265.5±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) =  -0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  748.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.28E-022  (Modified Grain method)
    Subcooled liquid VP: 2.52E-018 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):  1.129e+004
       log Kow used: -0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5079 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.179E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.58  (KowWin est)
  Log Kaw used:  -21.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4090
   Biowin2 (Non-Linear Model)     :   0.0160
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1311  (months      )
   Biowin4 (Primary Survey Model) :   3.2715  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4290
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2085
 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):  3.36E-016 Pa (2.52E-018 mm Hg)
  Log Koa (Koawin est  ): 21.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E+009 
       Octanol/air (Koa) model:  3.29E+008 
   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 =  85.9188 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.494 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.948E+006
      Log Koc:  6.596 

 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: -0.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.398E+020  hours   (9.99E+018 days)
    Half-Life from Model Lake : 2.616E+021  hours   (1.09E+020 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       5.38e-005       2.99         1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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