ChemSpider 2D Image | 9-[(4-Acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-(2H-tetrazol-5-yl)-4H-pyrido[1,2-a]pyrimidin-4-one | C21H20N6O4

9-[(4-Acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-(2H-tetrazol-5-yl)-4H-pyrido[1,2-a]pyrimidin-4-one

  • Molecular FormulaC21H20N6O4
  • Average mass420.421 Da
  • Monoisotopic mass420.154602 Da
  • ChemSpider ID115163

More details:

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

108427-72-1 [RN]
4H-Pyrido[1,2-a]pyrimidin-4-one, 9-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-(2H-tetrazol-5-yl)- [ACD/Index Name]
9-[(4-Acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-(2H-tetrazol-5-yl)-4H-pyrido[1,2-a]pyrimidin-4-on [German] [ACD/IUPAC Name]
9-[(4-Acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-(2H-tetrazol-5-yl)-4H-pyrido[1,2-a]pyrimidin-4-one [ACD/IUPAC Name]
9-[(4-Acétyl-3-hydroxy-2-propylphénoxy)méthyl]-3-(2H-tétrazol-5-yl)-4H-pyrido[1,2-a]pyrimidin-4-one [French] [ACD/IUPAC Name]
4H-Pyrido(1,2-a)pyrimidin-4-one, 9-((4-acetyl-3-hydroxy-2-propylphenoxy)methyl)-3-(1H-tetrazol-5-yl)-
9-((4-acetyl-3-hydroxy-2-propylphenoxy)methyl)-3-(1H-tetrazol-5-yl)-4H-pyrido(1,2-a)pyrimidin-4-one
9-((4-ACETYL-3-HYDROXY-2-PROPYLPHENOXY)METHYL)-3-(1H-TETRAZOL-5-YL)-4H-PYRIDO[1,2-A]PYRIMIDIN-4-ONE
9-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one
AS35
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AS-35 [DBID]
AS 35 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 678.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.2±3.0 kJ/mol
    Flash Point: 364.4±34.3 °C
    Index of Refraction: 1.707
    Molar Refractivity: 111.9±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 1.00
    ACD/BCF (pH 5.5): 1.59
    ACD/KOC (pH 5.5): 19.96
    ACD/LogD (pH 7.4): 0.37
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.75
    Polar Surface Area: 134 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 60.2±7.0 dyne/cm
    Molar Volume: 287.3±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-016  (Modified Grain method)
    Subcooled liquid VP: 9.53E-014 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):  351.8
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4924.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.777E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -18.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0668
   Biowin2 (Non-Linear Model)     :   0.9531
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1168  (months      )
   Biowin4 (Primary Survey Model) :   3.4726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0503
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5789
 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):  1.27E-011 Pa (9.53E-014 mm Hg)
  Log Koa (Koawin est  ): 19.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36E+005 
       Octanol/air (Koa) model:  1.07E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 346.6533 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.216 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.493E+005
      Log Koc:  5.653 

 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 = -0.284 (BCF = 0.5197)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.023E+016  hours   (2.093E+015 days)
    Half-Life from Model Lake :  5.48E+017  hours   (2.283E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       4.08e-006       0.618        1000       
   Water     31.7            1.44e+003    1000       
   Soil      68.2            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.58e+003 hr

    Click to predict properties on the Chemicalize site


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