ChemSpider 2D Image | 5-Isopropyl-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one | C9H12N4O

5-Isopropyl-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one

  • Molecular FormulaC9H12N4O
  • Average mass192.218 Da
  • Monoisotopic mass192.101105 Da
  • ChemSpider ID12250182

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidin-7(4H)-one, 2-methyl-5-(1-methylethyl)- [ACD/Index Name]
2-methyl-5-(propan-2-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
5-Isopropyl-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-on [German] [ACD/IUPAC Name]
5-Isopropyl-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one [ACD/IUPAC Name]
5-Isopropyl-2-méthyl[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one [French] [ACD/IUPAC Name]
5-Isopropyl-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
879624-32-5 [RN]
2-methyl-5-(methylethyl)-4,8-dihydro-1,2,4-triazolo[1,5-a]pyrimidin-7-one
2-methyl-5-(propan-2-yl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
2-methyl-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 403.6±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.5±3.0 kJ/mol
    Flash Point: 197.9±24.0 °C
    Index of Refraction: 1.670
    Molar Refractivity: 52.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.10
    ACD/LogD (pH 5.5): 1.25
    ACD/BCF (pH 5.5): 5.27
    ACD/KOC (pH 5.5): 114.31
    ACD/LogD (pH 7.4): 1.25
    ACD/BCF (pH 7.4): 5.27
    ACD/KOC (pH 7.4): 114.31
    Polar Surface Area: 60 Å2
    Polarizability: 20.7±0.5 10-24cm3
    Surface Tension: 48.1±7.0 dyne/cm
    Molar Volume: 140.0±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000357 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):  425.9
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5217e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.95E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.722E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -7.614  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4770
   Biowin2 (Non-Linear Model)     :   0.2591
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5646  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3935  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0196
   Biowin6 (MITI Non-Linear Model):   0.0184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2120
 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):  0.0476 Pa (0.000357 mm Hg)
  Log Koa (Koawin est  ): 10.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.3E-005 
       Octanol/air (Koa) model:  0.00254 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00227 
       Mackay model           :  0.00502 
       Octanol/air (Koa) model:  0.169 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.7596 E-12 cm3/molecule-sec
      Half-Life =     0.515 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.183 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00364 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  104.4
      Log Koc:  2.019 

 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 = 1.149 (BCF = 14.11)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.95E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.364E+006  hours   (5.684E+004 days)
    Half-Life from Model Lake : 1.488E+007  hours   (6.201E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       0.00499         8.18         1000       
   Water     17.2            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  0.118           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

    Click to predict properties on the Chemicalize site


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