ChemSpider 2D Image | 1-(Benzyloxy)-3-(3-nitrophenyl)-2(1H)-quinoxalinone 4-oxide | C21H15N3O5

1-(Benzyloxy)-3-(3-nitrophenyl)-2(1H)-quinoxalinone 4-oxide

  • Molecular FormulaC21H15N3O5
  • Average mass389.361 Da
  • Monoisotopic mass389.101166 Da
  • ChemSpider ID1178313

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

1-(Benzyloxy)-3-(3-nitrophenyl)-2(1H)-chinoxalinon-4-oxid [German] [ACD/IUPAC Name]
1-(Benzyloxy)-3-(3-nitrophenyl)-2(1H)-quinoxalinone 4-oxide [ACD/IUPAC Name]
1-(benzyloxy)-3-(3-nitrophenyl)quinoxalin-2(1H)-one 4-oxide
2(1H)-Quinoxalinone, 3-(3-nitrophenyl)-1-(phenylmethoxy)-, 4-oxide [ACD/Index Name]
4-Oxyde de 1-(benzyloxy)-3-(3-nitrophényl)-2(1H)-quinoxalinone [French] [ACD/IUPAC Name]
3-(3-nitrophenyl)-4-oxido-1-phenylmethoxyquinoxalin-4-ium-2-one
370576-15-1 [RN]
AC1LRB8G
AGN-PC-0K4YL0
AKOS005226714
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04871763 [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: 599.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.3±3.0 kJ/mol
    Flash Point: 316.6±32.9 °C
    Index of Refraction: 1.713
    Molar Refractivity: 105.2±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.79
    ACD/LogD (pH 5.5): 3.95
    ACD/BCF (pH 5.5): 591.89
    ACD/KOC (pH 5.5): 3357.16
    ACD/LogD (pH 7.4): 3.95
    ACD/BCF (pH 7.4): 591.89
    ACD/KOC (pH 7.4): 3357.16
    Polar Surface Area: 104 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 72.5±5.0 dyne/cm
    Molar Volume: 268.3±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) =  -0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  747.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.71E-022  (Modified Grain method)
    Subcooled liquid VP: 2.62E-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):  88.07
       log Kow used: -0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.086321 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.663E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.12  (KowWin est)
  Log Kaw used:  -20.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3847
   Biowin2 (Non-Linear Model)     :   0.0375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1889  (months      )
   Biowin4 (Primary Survey Model) :   3.1810  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5949
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8454
 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):  3.49E-016 Pa (2.62E-018 mm Hg)
  Log Koa (Koawin est  ): 20.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.59E+009 
       Octanol/air (Koa) model:  3.05E+007 
   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 =   8.0431 E-12 cm3/molecule-sec
      Half-Life =     1.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.958 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    :  7.562E+005
      Log Koc:  5.879 

 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: -0.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.764E+018  hours   (3.235E+017 days)
    Half-Life from Model Lake :  8.47E+019  hours   (3.529E+018 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       0.00159         31.9         1000       
   Water     49              1.44e+003    1000       
   Soil      50.9            2.88e+003    1000       
   Sediment  0.0958          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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