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

    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
    
    
    
    
                        

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