ChemSpider 2D Image | Ethyl 2-methyl-3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-2-carboxylate | C11H12N2O4

Ethyl 2-methyl-3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-2-carboxylate

  • Molecular FormulaC11H12N2O4
  • Average mass236.224 Da
  • Monoisotopic mass236.079712 Da
  • ChemSpider ID3040171

More details:

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

154365-38-5 [RN]
2H-Pyrido[3,2-b]-1,4-oxazine-2-carboxylic acid, 3,4-dihydro-2-methyl-3-oxo-, ethyl ester [ACD/Index Name]
2-Méthyl-3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-methyl-3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-2-carboxylate [ACD/IUPAC Name]
Ethyl 3,4-dihydro-2-methyl-3-oxo-2H-pyrido[3,2-b]-1,4-oxazine-2-carboxylate
Ethyl-2-methyl-3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-2-carboxylat [German] [ACD/IUPAC Name]
T66 BMV EO JN DHJ DVO2 D1 [WLN]
12W-0227
2-Methyl-3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-2-carboxylic acid ethyl ester
AC1MXCGH
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 412.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.5±3.0 kJ/mol
    Flash Point: 203.3±28.7 °C
    Index of Refraction: 1.528
    Molar Refractivity: 57.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.33
    ACD/LogD (pH 5.5): 1.17
    ACD/BCF (pH 5.5): 4.60
    ACD/KOC (pH 5.5): 103.73
    ACD/LogD (pH 7.4): 1.17
    ACD/BCF (pH 7.4): 4.59
    ACD/KOC (pH 7.4): 103.54
    Polar Surface Area: 78 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 46.2±3.0 dyne/cm
    Molar Volume: 185.6±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) =  0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-007  (Modified Grain method)
    Subcooled liquid VP: 6.81E-006 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):  5308
       log Kow used: 0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2334e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.353E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -12.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8128
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2787  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8462  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7840
   Biowin6 (MITI Non-Linear Model):   0.7556
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5055
 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):  0.000908 Pa (6.81E-006 mm Hg)
  Log Koa (Koawin est  ): 13.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0033 
       Octanol/air (Koa) model:  9.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.107 
       Mackay model           :  0.209 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3267 E-12 cm3/molecule-sec
      Half-Life =     2.472 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.665 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.83
      Log Koc:  1.377 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.843E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.759  years  
  Kb Half-Life at pH 7:      37.592  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.911E+011  hours   (7.961E+009 days)
    Half-Life from Model Lake : 2.084E+012  hours   (8.684E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       7.17e-008       59.3         1000       
   Water     42.1            900          1000       
   Soil      57.8            1.8e+003     1000       
   Sediment  0.0866          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


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