ChemSpider 2D Image | 6-Methyl-3-((2-oxo-3-oxazolidinyl)iminomethyl)-2-(1-piperidinyl)-6,7,8,9-tetrahydro-4H-pyrido(1,2-a)pyrimidin-4-one | C18H25N5O3

6-Methyl-3-((2-oxo-3-oxazolidinyl)iminomethyl)-2-(1-piperidinyl)-6,7,8,9-tetrahydro-4H-pyrido(1,2-a)pyrimidin-4-one

  • Molecular FormulaC18H25N5O3
  • Average mass359.423 Da
  • Monoisotopic mass359.195740 Da
  • ChemSpider ID7852594
  • Double-bond stereo - Double-bond stereo


More details:






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

4H-Pyrido(1,2-a)pyrimidin-4-one, 6,7,8,9-tetrahydro-6-methyl-3-(((2-oxo-3-oxazolidinyl)imino)methyl)-2-(1-piperidinyl)-
4H-Pyrido[1,2-a]pyrimidin-4-one, 6,7,8,9-tetrahydro-6-methyl-3-[(E)-[(2-oxo-3-oxazolidinyl)imino]methyl]-2-(1-piperidinyl)- [ACD/Index Name]
6,7,8,9-Tetrahydro-6-methyl-3-(((2-oxo-3-oxazolidinyl)imino)methyl)-2-(1-piperidinyl)-4H-pyrido(1,2-a)pyrimidin-4-one
6-Methyl-3-((2-oxo-3-oxazolidinyl)iminomethyl)-2-(1-piperidinyl)-6,7,8,9-tetrahydro-4H-pyrido(1,2-a)pyrimidin-4-one
6-Methyl-3-{(E)-[(2-oxo-1,3-oxazolidin-3-yl)imino]methyl}-2-(1-piperidinyl)-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-on [German] [ACD/IUPAC Name]
6-Methyl-3-{(E)-[(2-oxo-1,3-oxazolidin-3-yl)imino]methyl}-2-(1-piperidinyl)-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one [ACD/IUPAC Name]
6-Méthyl-3-{(E)-[(2-oxo-1,3-oxazolidin-3-yl)imino]méthyl}-2-(1-pipéridinyl)-6,7,8,9-tétrahydro-4H-pyrido[1,2-a]pyrimidin-4-one [French] [ACD/IUPAC Name]
54978-27-7 [RN]

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

MZ 472 [DBID]
MZ-472 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 466.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 235.6±31.5 °C
Index of Refraction: 1.695
Molar Refractivity: 96.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.13
ACD/LogD (pH 5.5): -0.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.63
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.89
Polar Surface Area: 78 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 59.5±7.0 dyne/cm
Molar Volume: 250.2±7.0 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) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-011  (Modified Grain method)
    Subcooled liquid VP: 2.31E-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):  1502
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8068.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.251E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -10.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.720
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5813
   Biowin2 (Non-Linear Model)     :   0.1643
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0959  (months      )
   Biowin4 (Primary Survey Model) :   3.2466  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1559
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2128
 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):  3.08E-007 Pa (2.31E-009 mm Hg)
  Log Koa (Koawin est  ): 10.720
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74 
       Octanol/air (Koa) model:  0.0129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.508 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.3405 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.921 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.85E+004
      Log Koc:  4.767 

 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: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.337E+008  hours   (2.224E+007 days)
    Half-Life from Model Lake : 5.822E+009  hours   (2.426E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0121          1.71         1000       
   Water     47.2            1.44e+003    1000       
   Soil      52.7            2.88e+003    1000       
   Sediment  0.0958          1.3e+004     0          
     Persistence Time: 1.14e+003 hr




                    

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