ChemSpider 2D Image | 2-(4-MORPHOLINYL)-4-OXO-4H-PYRIDO(1,2-A)PYRIMIDINE-3-CARBALDEHYDE | C13H13N3O3

2-(4-MORPHOLINYL)-4-OXO-4H-PYRIDO(1,2-A)PYRIMIDINE-3-CARBALDEHYDE

  • Molecular FormulaC13H13N3O3
  • Average mass259.261 Da
  • Monoisotopic mass259.095703 Da
  • ChemSpider ID611996

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

2-(4-MORPHOLINYL)-4-OXO-4H-PYRIDO(1,2-A)PYRIMIDINE-3-CARBALDEHYDE
2-(4-Morpholinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-carbaldehyd [German] [ACD/IUPAC Name]
2-(4-Morpholinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde [ACD/IUPAC Name]
2-(4-Morpholinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldéhyde [French] [ACD/IUPAC Name]
2-(morpholin-4-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
4H-Pyrido[1,2-a]pyrimidine-3-carboxaldehyde, 2-(4-morpholinyl)-4-oxo- [ACD/Index Name]
MFCD01550878 [MDL number]
2-Methylthio-7-[2-(4-nitrophenoxy)ethylamino]-thiazolo[4,5-d]pyrimidine
2-morpholin-4-yl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
2-morpholin-4-yl-4-oxo-5-hydropyridino[1,2-a]pyrimidine-3-carbaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02230992 [DBID]
SDCCGMLS-0064995.P001 [DBID]
ZINC00083855 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 423.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 209.8±31.5 °C
Index of Refraction: 1.673
Molar Refractivity: 68.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.38
ACD/LogD (pH 5.5): -0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.06
ACD/LogD (pH 7.4): -0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.06
Polar Surface Area: 62 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 59.5±7.0 dyne/cm
Molar Volume: 183.7±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) =  -0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-008  (Modified Grain method)
    Subcooled liquid VP: 1.71E-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):  6599
       log Kow used: -0.95 (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:
       Aldehydes
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.218E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.95  (KowWin est)
  Log Kaw used:  -13.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5663
   Biowin2 (Non-Linear Model)     :   0.9720
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3309  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5780  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4991
   Biowin6 (MITI Non-Linear Model):   0.2286
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7155
 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):  0.000228 Pa (1.71E-006 mm Hg)
  Log Koa (Koawin est  ): 12.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0132 
       Octanol/air (Koa) model:  0.345 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.322 
       Mackay model           :  0.513 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 262.7570 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.309 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.910000 E-17 cm3/molecule-sec
      Half-Life =     0.394 Days (at 7E11 mol/cm3)
      Half-Life =      9.452 Hrs
   Fraction sorbed to airborne particulates (phi): 0.417 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.81
      Log Koc:  1.460 

 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: -0.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.835E+011  hours   (2.014E+010 days)
    Half-Life from Model Lake : 5.274E+012  hours   (2.198E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       4.45e-008       0.885        1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr




                    

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