ChemSpider 2D Image | 6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-(phenylmethyl)-7-triazolo[4,5-d]pyrimidinone | C23H23N7O2

6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-(phenylmethyl)-7-triazolo[4,5-d]pyrimidinone

  • Molecular FormulaC23H23N7O2
  • Average mass429.474 Da
  • Monoisotopic mass429.191315 Da
  • ChemSpider ID4469972

More details:

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

3-Benzyl-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-on [German] [ACD/IUPAC Name]
3-Benzyl-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one [ACD/IUPAC Name]
3-Benzyl-6-[2-oxo-2-(4-phényl-1-pipérazinyl)éthyl]-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one [French] [ACD/IUPAC Name]
6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-(phenylmethyl)-7-triazolo[4,5-d]pyrimidinone
7H-1,2,3-Triazolo[4,5-d]pyrimidin-7-one, 3,6-dihydro-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-(phenylmethyl)- [ACD/Index Name]
3-benzyl-6-(2-oxo-2-(4-phenylpiperazin-1-yl)ethyl)-3,6-dihydro-7h-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
3-benzyl-6-(2-oxo-2-(4-phenylpiperazin-1-yl)ethyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7(6H)-one
3-benzyl-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
3-benzyl-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one
863018-17-1 [RN]

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

MLS000102458 [DBID]
SMR000018063 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 721.3±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.4±3.0 kJ/mol
    Flash Point: 390.0±35.7 °C
    Index of Refraction: 1.715
    Molar Refractivity: 122.5±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.79
    ACD/LogD (pH 5.5): 1.54
    ACD/BCF (pH 5.5): 8.78
    ACD/KOC (pH 5.5): 164.66
    ACD/LogD (pH 7.4): 1.55
    ACD/BCF (pH 7.4): 8.81
    ACD/KOC (pH 7.4): 165.17
    Polar Surface Area: 87 Å2
    Polarizability: 48.6±0.5 10-24cm3
    Surface Tension: 62.2±7.0 dyne/cm
    Molar Volume: 311.8±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) =  0.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-014  (Modified Grain method)
    Subcooled liquid VP: 8.36E-012 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):  50.02
       log Kow used: 0.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4598.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.604E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.34  (KowWin est)
  Log Kaw used:  -15.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0143
   Biowin2 (Non-Linear Model)     :   0.9751
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9309  (months      )
   Biowin4 (Primary Survey Model) :   3.3607  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2299
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3144
 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):  1.11E-009 Pa (8.36E-012 mm Hg)
  Log Koa (Koawin est  ): 15.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.69E+003 
       Octanol/air (Koa) model:  2.16E+003 
   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 = 224.0483 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.573 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    :  2.697E+005
      Log Koc:  5.431 

 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: 0.34 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.999E+014  hours   (8.329E+012 days)
    Half-Life from Model Lake : 2.181E+015  hours   (9.086E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       1.44e-005       1.15         1000       
   Water     47.9            1.44e+003    1000       
   Soil      52              2.88e+003    1000       
   Sediment  0.0952          1.3e+004     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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