ChemSpider 2D Image | 2-[(2S,6S)-2,6-Dimethyl-4-morpholinyl]-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde | C16H19N3O3

2-[(2S,6S)-2,6-Dimethyl-4-morpholinyl]-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

  • Molecular FormulaC16H19N3O3
  • Average mass301.340 Da
  • Monoisotopic mass301.142639 Da
  • ChemSpider ID5440593

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-[(2S,6S)-2,6-Dimethyl-4-morpholinyl]-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-carbaldehyd [German] [ACD/IUPAC Name]
2-[(2S,6S)-2,6-Dimethyl-4-morpholinyl]-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde [ACD/IUPAC Name]
2-[(2S,6S)-2,6-Diméthyl-4-morpholinyl]-9-méthyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldéhyde [French] [ACD/IUPAC Name]
4H-Pyrido[1,2-a]pyrimidine-3-carboxaldehyde, 2-[(2S,6S)-2,6-dimethyl-4-morpholinyl]-9-methyl-4-oxo- [ACD/Index Name]

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

ZINC04070224 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 436.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 217.5±31.5 °C
Index of Refraction: 1.635
Molar Refractivity: 82.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 2.89
ACD/KOC (pH 5.5): 74.37
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 2.89
ACD/KOC (pH 7.4): 74.38
Polar Surface Area: 62 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 48.0±7.0 dyne/cm
Molar Volume: 229.4±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) =  0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.55E-009  (Modified Grain method)
    Subcooled liquid VP: 3.66E-007 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):  5103
       log Kow used: 0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4716e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.38E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.089E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.44  (KowWin est)
  Log Kaw used:  -12.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5462
   Biowin2 (Non-Linear Model)     :   0.9502
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2379  (months      )
   Biowin4 (Primary Survey Model) :   3.5173  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3544
   Biowin6 (MITI Non-Linear Model):   0.0418
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5617
 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):  4.88E-005 Pa (3.66E-007 mm Hg)
  Log Koa (Koawin est  ): 13.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0615 
       Octanol/air (Koa) model:  3.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.689 
       Mackay model           :  0.831 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 267.6883 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.769 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.365000 E-17 cm3/molecule-sec
      Half-Life =     0.156 Days (at 7E11 mol/cm3)
      Half-Life =      3.734 Hrs
   Fraction sorbed to airborne particulates (phi): 0.76 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.9
      Log Koc:  2.097 

 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: 0.44 (estimated)

 Volatilization from Water:
    Henry LC:  5.38E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.889E+011  hours   (7.871E+009 days)
    Half-Life from Model Lake : 2.061E+012  hours   (8.587E+010 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       2.49e-007       0.763        1000       
   Water     47.6            1.44e+003    1000       
   Soil      52.3            2.88e+003    1000       
   Sediment  0.095           1.3e+004     0          
     Persistence Time: 1.2e+003 hr

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