ChemSpider 2D Image | 2-Methyl-7-(3-pyridinylmethyl)pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one | C15H12N6O

2-Methyl-7-(3-pyridinylmethyl)pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one

  • Molecular FormulaC15H12N6O
  • Average mass292.295 Da
  • Monoisotopic mass292.107269 Da
  • ChemSpider ID12905265

More details:

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

2-Methyl-7-(3-pyridinylmethyl)pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-on [German] [ACD/IUPAC Name]
2-Methyl-7-(3-pyridinylmethyl)pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one [ACD/IUPAC Name]
2-Méthyl-7-(3-pyridinylméthyl)pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one [French] [ACD/IUPAC Name]
Pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one, 2-methyl-7-(3-pyridinylmethyl)- [ACD/Index Name]
2-methyl-7-(pyridin-3-ylmethyl)pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one
2-Methyl-7-pyridin-3-ylmethyl-7H-1,3,4,7,9b-pentaaza-cyclopenta[a]naphthalen-6-one
929843-95-8 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.776
    Molar Refractivity: 82.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.80
    ACD/LogD (pH 5.5): -0.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 21.45
    ACD/LogD (pH 7.4): -0.02
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 23.14
    Polar Surface Area: 76 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 65.3±7.0 dyne/cm
    Molar Volume: 196.9±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) =  -0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.36E-010  (Modified Grain method)
    Subcooled liquid VP: 6.78E-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):  1.508e+004
       log Kow used: -0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7883 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.132E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.06  (KowWin est)
  Log Kaw used:  -16.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7186
   Biowin2 (Non-Linear Model)     :   0.6197
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2100  (months      )
   Biowin4 (Primary Survey Model) :   3.5442  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0251
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0940
 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):  9.04E-006 Pa (6.78E-008 mm Hg)
  Log Koa (Koawin est  ): 16.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.332 
       Octanol/air (Koa) model:  1.67E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.7673 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.344 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): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8132
      Log Koc:  3.910 

 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: -0.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.198E+015  hours   (1.333E+014 days)
    Half-Life from Model Lake : 3.489E+016  hours   (1.454E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       6.77e-011       3.45         1000       
   Water     48.9            1.44e+003    1000       
   Soil      51              2.88e+003    1000       
   Sediment  0.0958          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement