ChemSpider 2D Image | 2-(5-Methyl-7-oxo-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethyl 4-(trifluoromethyl)benzoate | C16H13F3N4O3

2-(5-Methyl-7-oxo-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethyl 4-(trifluoromethyl)benzoate

  • Molecular FormulaC16H13F3N4O3
  • Average mass366.295 Da
  • Monoisotopic mass366.093964 Da
  • ChemSpider ID3004242

More details:

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

2-(5-Methyl-7-oxo-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethyl 4-(trifluoromethyl)benzoate [ACD/IUPAC Name]
2-(5-Methyl-7-oxo-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethyl-4-(trifluormethyl)benzoat [German] [ACD/IUPAC Name]
4-(Trifluorométhyl)benzoate de 2-(5-méthyl-7-oxo-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(trifluoromethyl)-, 2-(1,7-dihydro-5-methyl-7-oxo[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethyl ester [ACD/Index Name]
2-(5-methyl-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethyl 4-(trifluoromethyl)benzenecarboxylate
2-(5-METHYL-7-OXO-4,7-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-6-YL)ETHYL-4-(TRIFLUOROMETHYL)BENZENECARBOXYLATE
2-{5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethyl 4-(trifluoromethyl)benzoate
866137-39-5 [RN]
MFCD03305849 [MDL number]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 460.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 232.2±31.5 °C
    Index of Refraction: 1.613
    Molar Refractivity: 84.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.71
    ACD/LogD (pH 5.5): 1.87
    ACD/BCF (pH 5.5): 12.71
    ACD/KOC (pH 5.5): 170.38
    ACD/LogD (pH 7.4): 2.21
    ACD/BCF (pH 7.4): 28.27
    ACD/KOC (pH 7.4): 378.86
    Polar Surface Area: 83 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 47.4±7.0 dyne/cm
    Molar Volume: 243.8±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-011  (Modified Grain method)
    Subcooled liquid VP: 2.09E-009 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):  22.08
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  521.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.619E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -13.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2269
   Biowin2 (Non-Linear Model)     :   0.0223
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0169  (months      )
   Biowin4 (Primary Survey Model) :   3.2738  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2102
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6381
 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):  2.79E-007 Pa (2.09E-009 mm Hg)
  Log Koa (Koawin est  ): 15.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.8 
       Octanol/air (Koa) model:  2.12E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.8652 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.390 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.012E+004
      Log Koc:  4.779 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.898E-001  L/mol-sec
  Kb Half-Life at pH 8:      16.379  days   
  Kb Half-Life at pH 7:     163.788  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.418 (BCF = 26.19)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.048E+011  hours   (2.936E+010 days)
    Half-Life from Model Lake : 7.688E+012  hours   (3.203E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       5.59e-006       2.4          1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  0.174           1.3e+004     0          
     Persistence Time: 2.55e+003 hr

    Click to predict properties on the Chemicalize site


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