ChemSpider 2D Image | 2-(3-Pyridinyl)-1,5,6,7-tetrahydro-8H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-one | C13H11N5O

2-(3-Pyridinyl)-1,5,6,7-tetrahydro-8H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-one

  • Molecular FormulaC13H11N5O
  • Average mass253.259 Da
  • Monoisotopic mass253.096359 Da
  • ChemSpider ID1062412

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

2-(3-Pyridinyl)-1,5,6,7-tetrahydro-8H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-on [German] [ACD/IUPAC Name]
2-(3-Pyridinyl)-1,5,6,7-tetrahydro-8H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-one [ACD/IUPAC Name]
2-(3-Pyridinyl)-1,5,6,7-tétrahydro-8H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-one [French] [ACD/IUPAC Name]
8H-Cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-one, 1,5,6,7-tetrahydro-2-(3-pyridinyl)- [ACD/Index Name]
8H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-one, 3,5,6,7-tetrahydro-2-(3-pyridinyl)-
8H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-one, 4,5,6,7-tetrahydro-2-(3-pyridinyl)-
2-(3-pyridinyl)-4,5,6,7-tetrahydro-8H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-one
2-(3-pyridyl)-4,5,6,7,9-pentahydrocyclopenta[2,1-d]1,2,4-triazolo[1,5-a]pyrimidin-8-one
2-(pyridin-3-yl)-3,5,6,7-tetrahydro-8H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-one
2-(pyridin-3-yl)-4,5,6,7-tetrahydro-8H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4122/0175784 [DBID]
ZINC01077845 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 434.6±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.1±3.0 kJ/mol
    Flash Point: 216.6±26.5 °C
    Index of Refraction: 1.852
    Molar Refractivity: 69.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.33
    ACD/LogD (pH 5.5): -0.44
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.08
    ACD/LogD (pH 7.4): -0.14
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 19.78
    Polar Surface Area: 70 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 75.3±7.0 dyne/cm
    Molar Volume: 154.8±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-010  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  1133
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3375e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.353E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4724
   Biowin2 (Non-Linear Model)     :   0.0975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4253  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4636  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3557
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7354
 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):  1.76E-006 Pa (1.32E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.2900 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.347 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.333E+004
      Log Koc:  4.523 

 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 = 0.473 (BCF = 2.975)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-014 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.779E+010  hours   (1.158E+009 days)
    Half-Life from Model Lake : 3.031E+011  hours   (1.263E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       3.72e-005       1.56         1000       
   Water     32.5            900          1000       
   Soil      67.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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