ChemSpider 2D Image | 6-[3-(4-Morpholinyl)propyl]-2-(1-piperidinyl)pyrido[4,3-d]pyrimidin-5(6H)-one | C19H27N5O2

6-[3-(4-Morpholinyl)propyl]-2-(1-piperidinyl)pyrido[4,3-d]pyrimidin-5(6H)-one

  • Molecular FormulaC19H27N5O2
  • Average mass357.450 Da
  • Monoisotopic mass357.216461 Da
  • ChemSpider ID12905229

More details:

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

6-[3-(4-Morpholinyl)propyl]-2-(1-piperidinyl)pyrido[4,3-d]pyrimidin-5(6H)-on [German] [ACD/IUPAC Name]
6-[3-(4-Morpholinyl)propyl]-2-(1-piperidinyl)pyrido[4,3-d]pyrimidin-5(6H)-one [ACD/IUPAC Name]
6-[3-(4-Morpholinyl)propyl]-2-(1-pipéridinyl)pyrido[4,3-d]pyrimidin-5(6H)-one [French] [ACD/IUPAC Name]
Pyrido[4,3-d]pyrimidin-5(6H)-one, 6-[3-(4-morpholinyl)propyl]-2-(1-piperidinyl)- [ACD/Index Name]
6-(3-Morpholin-4-yl-propyl)-2-piperidin-1-yl-6H-pyrido[4,3-d]pyrimidin-5-one
6-(3-morpholin-4-ylpropyl)-2-piperidin-1-ylpyrido[4,3-d]pyrimidin-5(6H)-one
6-(3-morpholin-4-ylpropyl)-2-piperidin-1-ylpyrido[4,3-d]pyrimidin-5-one
6-(3-morpholin-4-ylpropyl)-2-piperidyl-6-hydropyridino[4,3-d]pyrimidin-5-one
6-[3-(morpholin-4-yl)propyl]-2-(piperidin-1-yl)pyrido[4,3-d]pyrimidin-5(6H)-one
931979-35-0 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 595.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.7±3.0 kJ/mol
    Flash Point: 313.7±32.9 °C
    Index of Refraction: 1.582
    Molar Refractivity: 98.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.38
    ACD/LogD (pH 5.5): -0.20
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.49
    ACD/LogD (pH 7.4): 1.22
    ACD/BCF (pH 7.4): 4.51
    ACD/KOC (pH 7.4): 91.26
    Polar Surface Area: 62 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 53.3±3.0 dyne/cm
    Molar Volume: 294.5±3.0 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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-010  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  652
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47191 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.17E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.955E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -13.533  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0296
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8368  (months      )
   Biowin4 (Primary Survey Model) :   2.9517  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0465
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3834
 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):  2.07E-006 Pa (1.55E-008 mm Hg)
  Log Koa (Koawin est  ): 14.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45 
       Octanol/air (Koa) model:  103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.2228 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.553 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  228.5
      Log Koc:  2.359 

 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 = 0.141 (BCF = 1.383)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  7.17E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.544E+012  hours   (6.433E+010 days)
    Half-Life from Model Lake : 1.684E+013  hours   (7.018E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       6.19e-007       1.02         1000       
   Water     42.1            1.44e+003    1000       
   Soil      57.9            2.88e+003    1000       
   Sediment  0.0919          1.3e+004     0          
     Persistence Time: 1.31e+003 hr

    Click to predict properties on the Chemicalize site


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