ChemSpider 2D Image | 5-(Trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one | C6H3F3N4O

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

  • Molecular FormulaC6H3F3N4O
  • Average mass204.109 Da
  • Monoisotopic mass204.025894 Da
  • ChemSpider ID1053734

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

[1,2,4]Triazolo[1,5-a]pyrimidin-7(1H)-one, 5-(trifluoromethyl)- [ACD/Index Name]
[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one, 5-(trifluoromethyl)-
5-(Trifluormethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-on [German] [ACD/IUPAC Name]
5-(Trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one [ACD/IUPAC Name]
5-(Trifluorométhyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one [French] [ACD/IUPAC Name]
5-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
[1,2,4]Triazolo[1,5-a]pyrimidin-7-ol, 5-(trifluoromethyl)- [ACD/Index Name]
299918-83-5 [RN]
40775-91-5 [RN]
5-(Trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01065378 [DBID]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 184.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.7±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.0±3.0 kJ/mol
    Flash Point: 65.2±30.1 °C
    Index of Refraction: 1.643
    Molar Refractivity: 39.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.24
    ACD/LogD (pH 5.5): -0.14
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 19.67
    ACD/LogD (pH 7.4): -0.14
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 20.08
    Polar Surface Area: 57 Å2
    Polarizability: 15.5±0.5 10-24cm3
    Surface Tension: 51.8±7.0 dyne/cm
    Molar Volume: 108.5±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) =  0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.57E-007  (Modified Grain method)
    Subcooled liquid VP: 1.61E-005 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):  1463
       log Kow used: 0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.815e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.206E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.17  (KowWin est)
  Log Kaw used:  -10.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1300
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2351  (months      )
   Biowin4 (Primary Survey Model) :   3.2789  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1973
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8020
 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):  0.00215 Pa (1.61E-005 mm Hg)
  Log Koa (Koawin est  ): 10.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0014 
       Octanol/air (Koa) model:  0.00604 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0481 
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  0.326 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.4161 E-12 cm3/molecule-sec
      Half-Life =     0.421 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.050 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0743 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1025
      Log Koc:  3.011 

 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: 0.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.69E+008  hours   (2.371E+007 days)
    Half-Life from Model Lake : 6.208E+009  hours   (2.586E+008 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       1.79e-005       9.49         1000       
   Water     48.4            1.44e+003    1000       
   Soil      51.5            2.88e+003    1000       
   Sediment  0.0955          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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