ChemSpider 2D Image | 1-[5-Methyl-7-(4-methylphenyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone | C15H16N4O

1-[5-Methyl-7-(4-methylphenyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

  • Molecular FormulaC15H16N4O
  • Average mass268.314 Da
  • Monoisotopic mass268.132416 Da
  • ChemSpider ID4649662

More details:

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

1-[5-Methyl-7-(4-methylphenyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanon [German] [ACD/IUPAC Name]
1-[5-Methyl-7-(4-methylphenyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone [ACD/IUPAC Name]
1-[5-Méthyl-7-(4-méthylphényl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[1,7-dihydro-5-methyl-7-(4-methylphenyl)[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]- [ACD/Index Name]
1-[5-methyl-7-(4-methylphenyl)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
1-[5-methyl-7-(4-methylphenyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethan-1-one
462070-00-4 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 412.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.5±3.0 kJ/mol
    Flash Point: 203.3±31.5 °C
    Index of Refraction: 1.667
    Molar Refractivity: 77.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.61
    ACD/LogD (pH 5.5): 0.75
    ACD/BCF (pH 5.5): 1.30
    ACD/KOC (pH 5.5): 22.73
    ACD/LogD (pH 7.4): 1.64
    ACD/BCF (pH 7.4): 10.20
    ACD/KOC (pH 7.4): 178.41
    Polar Surface Area: 57 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 47.2±7.0 dyne/cm
    Molar Volume: 208.2±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-009  (Modified Grain method)
    Subcooled liquid VP: 1.13E-007 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):  234
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4604.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.339E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -12.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6813
   Biowin2 (Non-Linear Model)     :   0.3369
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5089  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3699  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2635
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3959
 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):  1.51E-005 Pa (1.13E-007 mm Hg)
  Log Koa (Koawin est  ): 14.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.199 
       Octanol/air (Koa) model:  86.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.878 
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.4884 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.810 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    36.855000 E-17 cm3/molecule-sec
      Half-Life =     0.031 Days (at 7E11 mol/cm3)
      Half-Life =     44.777 Min
   Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6131
      Log Koc:  3.788 

 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 = 1.015 (BCF = 10.35)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.128E+010  hours   (3.386E+009 days)
    Half-Life from Model Lake : 8.866E+011  hours   (3.694E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       1.21e-006       0.511        1000       
   Water     19.3            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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