ChemSpider 2D Image | 1-(3-Methoxypropyl)-2-(4-morpholinylcarbonyl)pyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-one | C19H22N4O4

1-(3-Methoxypropyl)-2-(4-morpholinylcarbonyl)pyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-one

  • Molecular FormulaC19H22N4O4
  • Average mass370.402 Da
  • Monoisotopic mass370.164093 Da
  • ChemSpider ID4155846

More details:






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

1-(3-Methoxypropyl)-2-(4-morpholinylcarbonyl)pyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-on [German] [ACD/IUPAC Name]
1-(3-Methoxypropyl)-2-(4-morpholinylcarbonyl)pyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-one [ACD/IUPAC Name]
1-(3-Méthoxypropyl)-2-(4-morpholinylcarbonyl)pyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-one [French] [ACD/IUPAC Name]
Pyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-one, 1-(3-methoxypropyl)-2-(4-morpholinylcarbonyl)- [ACD/Index Name]
1-(3-methoxypropyl)-2-(morpholin-4-ylcarbonyl)pyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-one
1-(3-methoxypropyl)-2-(morpholine-4-carbonyl)pyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-one
900286-67-1 [RN]
MFCD06771461

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

ZINC05205089 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 622.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.2±3.0 kJ/mol
    Flash Point: 330.4±34.3 °C
    Index of Refraction: 1.661
    Molar Refractivity: 99.1±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -2.48
    ACD/LogD (pH 5.5): -0.10
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 21.07
    ACD/LogD (pH 7.4): -0.10
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 21.07
    Polar Surface Area: 76 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 55.9±7.0 dyne/cm
    Molar Volume: 268.1±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) =  -0.20
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  533.43  (Adapted Stein & Brown method)
        Melting Pt (deg C):  228.21  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.55E-011  (Modified Grain method)
        Subcooled liquid VP: 3.87E-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):  331.8
           log Kow used: -0.20 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.2546e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.72E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.756E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.20  (KowWin est)
      Log Kaw used:  -16.153  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.953
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2963
       Biowin2 (Non-Linear Model)     :   0.0232
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2526  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7032  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1239
       Biowin6 (MITI Non-Linear Model):   0.0155
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.6853
     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):  5.16E-007 Pa (3.87E-009 mm Hg)
      Log Koa (Koawin est  ): 15.953
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.81 
           Octanol/air (Koa) model:  2.2E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.995 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 160.0285 E-12 cm3/molecule-sec
          Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.802 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
          Half-Life =     1.415 Days (at 7E11 mol/cm3)
          Half-Life =     33.956 Hrs
       Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  339.1
          Log Koc:  2.530 
    
     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: -0.20 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.72E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  6.56E+014  hours   (2.733E+013 days)
        Half-Life from Model Lake : 7.157E+015  hours   (2.982E+014 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       8.3e-009        1.53         1000       
       Water     46              900          1000       
       Soil      53.9            1.8e+003     1000       
       Sediment  0.0889          8.1e+003     0          
         Persistence Time: 978 hr
    
    
    
    
                        

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