ChemSpider 2D Image | 2-[2-[(4-Nitrobenzoyl)oxy]ethyl]-2H-pyrido[3,2-b]-1,4-oxazin-3(4H)-one | C16H13N3O6

2-[2-[(4-Nitrobenzoyl)oxy]ethyl]-2H-pyrido[3,2-b]-1,4-oxazin-3(4H)-one

  • Molecular FormulaC16H13N3O6
  • Average mass343.291 Da
  • Monoisotopic mass343.080444 Da
  • ChemSpider ID2666543

More details:

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

2-(3-Oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-2-yl)ethyl 4-nitrobenzoate [ACD/IUPAC Name]
2-(3-Oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-2-yl)ethyl-4-nitrobenzoat [German] [ACD/IUPAC Name]
2-[2-[(4-Nitrobenzoyl)oxy]ethyl]-2H-pyrido[3,2-b]-1,4-oxazin-3(4H)-one
2H-Pyrido[3,2-b]-1,4-oxazin-3(4H)-one, 2-[2-[(4-nitrobenzoyl)oxy]ethyl]- [ACD/Index Name]
4-Nitrobenzoate de 2-(3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-2-yl)éthyle [French] [ACD/IUPAC Name]
866039-52-3 [RN]
2-(3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-2-yl)ethyl 4-nitrobenzenecarboxylate
2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-2-yl}ethyl 4-nitrobenzoate
MFCD03787350 [MDL number]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 608.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.5±3.0 kJ/mol
    Flash Point: 322.0±31.5 °C
    Index of Refraction: 1.604
    Molar Refractivity: 84.2±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.32
    ACD/LogD (pH 5.5): 2.56
    ACD/BCF (pH 5.5): 51.49
    ACD/KOC (pH 5.5): 584.44
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 51.53
    ACD/KOC (pH 7.4): 584.90
    Polar Surface Area: 123 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 58.3±3.0 dyne/cm
    Molar Volume: 244.8±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-011  (Modified Grain method)
    Subcooled liquid VP: 2.97E-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):  39.7
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2169.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.105E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -15.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6407
   Biowin2 (Non-Linear Model)     :   0.9529
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0846  (months      )
   Biowin4 (Primary Survey Model) :   3.7368  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3041
   Biowin6 (MITI Non-Linear Model):   0.0176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4685
 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):  3.96E-007 Pa (2.97E-009 mm Hg)
  Log Koa (Koawin est  ): 17.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.58 
       Octanol/air (Koa) model:  2.36E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4251 E-12 cm3/molecule-sec
      Half-Life =     0.551 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  715
      Log Koc:  2.854 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.392E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.762  days   
  Kb Half-Life at pH 7:      57.621  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.962 (BCF = 9.17)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.948E+014  hours   (1.228E+013 days)
    Half-Life from Model Lake : 3.216E+015  hours   (1.34E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       1.11e-008       13.2         1000       
   Water     19.9            1.44e+003    1000       
   Soil      80              2.88e+003    1000       
   Sediment  0.097           1.3e+004     0          
     Persistence Time: 2.05e+003 hr

    Click to predict properties on the Chemicalize site


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