ChemSpider 2D Image | 2-Methyl-N-[3-(4-morpholinyl)propyl]-3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-2-carboxamide | C16H22N4O4

2-Methyl-N-[3-(4-morpholinyl)propyl]-3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-2-carboxamide

  • Molecular FormulaC16H22N4O4
  • Average mass334.370 Da
  • Monoisotopic mass334.164093 Da
  • ChemSpider ID4270087

More details:

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

2H-Pyrido[3,2-b]-1,4-oxazine-2-carboxamide, 3,4-dihydro-2-methyl-N-[3-(4-morpholinyl)propyl]-3-oxo- [ACD/Index Name]
2-Methyl-N-[3-(4-morpholinyl)propyl]-3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-2-carboxamid [German] [ACD/IUPAC Name]
2-Methyl-N-[3-(4-morpholinyl)propyl]-3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-2-carboxamide [ACD/IUPAC Name]
2-Méthyl-N-[3-(4-morpholinyl)propyl]-3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-2-carboxamide [French] [ACD/IUPAC Name]
2-methyl-N-(3-morpholinopropyl)-3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-2-carboxamide
2-methyl-N-[3-(morpholin-4-yl)propyl]-3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazine-2-carboxamide
861207-07-0 [RN]
MFCD04124750 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 633.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.6±3.0 kJ/mol
    Flash Point: 336.9±31.5 °C
    Index of Refraction: 1.547
    Molar Refractivity: 85.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -0.46
    ACD/LogD (pH 5.5): -1.85
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.42
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 11.60
    Polar Surface Area: 93 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 269.1±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) =  0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-012  (Modified Grain method)
    Subcooled liquid VP: 4.86E-010 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):  331.4
       log Kow used: 0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.695E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.07  (KowWin est)
  Log Kaw used:  -18.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2494
   Biowin2 (Non-Linear Model)     :   0.0422
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6039  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3834  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3688
   Biowin6 (MITI Non-Linear Model):   0.0812
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9149
 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):  6.48E-008 Pa (4.86E-010 mm Hg)
  Log Koa (Koawin est  ): 18.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46.3 
       Octanol/air (Koa) model:  1.5E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.7913 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.774 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    :  96.4
      Log Koc:  1.984 

 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: 0.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.268E+017  hours   (9.451E+015 days)
    Half-Life from Model Lake : 2.474E+018  hours   (1.031E+017 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       1.26e-010       1.55         1000       
   Water     53              4.32e+003    1000       
   Soil      46.9            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.53e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement