ChemSpider 2D Image | 4-Benzyl-1-{3-oxo-3-[4-(2-pyrimidinyl)-1-piperazinyl]propyl}[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one | C27H26N8O2

4-Benzyl-1-{3-oxo-3-[4-(2-pyrimidinyl)-1-piperazinyl]propyl}[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one

  • Molecular FormulaC27H26N8O2
  • Average mass494.548 Da
  • Monoisotopic mass494.217865 Da
  • ChemSpider ID20284381

More details:

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

[1,2,4]Triazolo[4,3-a]quinazolin-5(4H)-one, 1-[3-oxo-3-[4-(2-pyrimidinyl)-1-piperazinyl]propyl]-4-(phenylmethyl)- [ACD/Index Name]
4-Benzyl-1-{3-oxo-3-[4-(2-pyrimidinyl)-1-piperazinyl]propyl}[1,2,4]triazolo[4,3-a]chinazolin-5(4H)-on [German] [ACD/IUPAC Name]
4-Benzyl-1-{3-oxo-3-[4-(2-pyrimidinyl)-1-piperazinyl]propyl}[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one [ACD/IUPAC Name]
4-Benzyl-1-{3-oxo-3-[4-(2-pyrimidinyl)-1-pipérazinyl]propyl}[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one [French] [ACD/IUPAC Name]
4-benzyl-1-{3-oxo-3-[4-(pyrimidin-2-yl)piperazin-1-yl]propyl}-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
902957-44-2 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 838.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 121.9±3.0 kJ/mol
Flash Point: 461.0±37.1 °C
Index of Refraction: 1.736
Molar Refractivity: 141.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 42.42
ACD/KOC (pH 5.5): 471.75
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.15
ACD/KOC (pH 7.4): 613.43
Polar Surface Area: 100 Å2
Polarizability: 56.1±0.5 10-24cm3
Surface Tension: 63.7±7.0 dyne/cm
Molar Volume: 352.1±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  715.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-017  (Modified Grain method)
    Subcooled liquid VP: 6.43E-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):  0.04586
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8896 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.279E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -18.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9099
   Biowin2 (Non-Linear Model)     :   0.8208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6902  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1934  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4752
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8847
 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):  8.57E-012 Pa (6.43E-014 mm Hg)
  Log Koa (Koawin est  ): 21.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.5E+005 
       Octanol/air (Koa) model:  1.28E+009 
   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 =  79.4423 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.616 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  8.303E+005
      Log Koc:  5.919 

 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 = 2.112 (BCF = 129.3)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   6.2E+016  hours   (2.583E+015 days)
    Half-Life from Model Lake : 6.764E+017  hours   (2.818E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       1.26e-006       3.23         1000       
   Water     4.51            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.745           3.89e+004    0          
     Persistence Time: 7.78e+003 hr

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