ChemSpider 2D Image | 1-Methyl-4-oxo-N-propyl-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide | C15H16N4O2

1-Methyl-4-oxo-N-propyl-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide

  • Molecular FormulaC15H16N4O2
  • Average mass284.313 Da
  • Monoisotopic mass284.127319 Da
  • ChemSpider ID2884496

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

1-Methyl-4-oxo-N-propyl-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-2-carboxamid [German] [ACD/IUPAC Name]
1-Methyl-4-oxo-N-propyl-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide [ACD/IUPAC Name]
1-Méthyl-4-oxo-N-propyl-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide [French] [ACD/IUPAC Name]
Pyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide, 1,4-dihydro-1-methyl-4-oxo-N-propyl- [ACD/Index Name]
724738-77-6 [RN]
AC1MTJIW
AGN-PC-0KXZSQ
AKOS001138644
CCG-161389
F0697-0051
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-750/42237614 [DBID]
ZINC02917003 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.670
    Molar Refractivity: 79.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.55
    ACD/LogD (pH 5.5): 1.08
    ACD/BCF (pH 5.5): 3.92
    ACD/KOC (pH 5.5): 92.59
    ACD/LogD (pH 7.4): 1.08
    ACD/BCF (pH 7.4): 3.92
    ACD/KOC (pH 7.4): 92.59
    Polar Surface Area: 67 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 53.0±7.0 dyne/cm
    Molar Volume: 212.4±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) =  1.49
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  508.01  (Adapted Stein & Brown method)
        Melting Pt (deg C):  216.34  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.57E-010  (Modified Grain method)
        Subcooled liquid VP: 1.72E-008 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):  804.2
           log Kow used: 1.49 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  6805 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.36E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.303E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.49  (KowWin est)
      Log Kaw used:  -11.466  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.956
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0325
       Biowin2 (Non-Linear Model)     :   0.9873
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4624  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8484  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2522
       Biowin6 (MITI Non-Linear Model):   0.0585
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7964
     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):  2.29E-006 Pa (1.72E-008 mm Hg)
      Log Koa (Koawin est  ): 12.956
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.31 
           Octanol/air (Koa) model:  2.22 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.979 
           Mackay model           :  0.991 
           Octanol/air (Koa) model:  0.994 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 124.3007 E-12 cm3/molecule-sec
          Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.033 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
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1727
          Log Koc:  3.237 
    
     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 = 0.449 (BCF = 2.813)
           log Kow used: 1.49 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.36E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.181E+010  hours   (4.92E+008 days)
        Half-Life from Model Lake : 1.288E+011  hours   (5.368E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.97  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.88  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       7.15e-005       1.95         1000       
       Water     33.1            900          1000       
       Soil      66.8            1.8e+003     1000       
       Sediment  0.0832          8.1e+003     0          
         Persistence Time: 1.19e+003 hr
    
    
    
    
                        

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