ChemSpider 2D Image | 5,7-Dimethyl-N-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide | C15H12F3N5O

5,7-Dimethyl-N-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

  • Molecular FormulaC15H12F3N5O
  • Average mass335.284 Da
  • Monoisotopic mass335.099396 Da
  • ChemSpider ID1571575

More details:






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

[1,2,4]Triazolo[1,5-a]pyrimidine-2-carboxamide, 5,7-dimethyl-N-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
5,7-Dimethyl-N-[3-(trifluormethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-2-carboxamid [German] [ACD/IUPAC Name]
5,7-Dimethyl-N-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide [ACD/IUPAC Name]
5,7-Diméthyl-N-[3-(trifluorométhyl)phényl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide [French] [ACD/IUPAC Name]
5,7-dimethyl-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
765282-19-7 [RN]

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

ZINC02634246 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.628
    Molar Refractivity: 80.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 2.66
    ACD/BCF (pH 5.5): 62.23
    ACD/KOC (pH 5.5): 669.45
    ACD/LogD (pH 7.4): 2.65
    ACD/BCF (pH 7.4): 60.80
    ACD/KOC (pH 7.4): 654.04
    Polar Surface Area: 72 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 44.5±7.0 dyne/cm
    Molar Volume: 227.8±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) =  3.32
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  475.97  (Adapted Stein & Brown method)
        Melting Pt (deg C):  201.37  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.52E-009  (Modified Grain method)
        Subcooled liquid VP: 1.11E-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):  11.07
           log Kow used: 3.32 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  140.03 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.14E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.058E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.32  (KowWin est)
      Log Kaw used:  -12.428  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.748
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3870
       Biowin2 (Non-Linear Model)     :   0.0272
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7414  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.1580  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0174
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9525
     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):  1.48E-005 Pa (1.11E-007 mm Hg)
      Log Koa (Koawin est  ): 15.748
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.203 
           Octanol/air (Koa) model:  1.37E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.88 
           Mackay model           :  0.942 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   4.1347 E-12 cm3/molecule-sec
          Half-Life =     2.587 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    31.043 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.911 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4528
          Log Koc:  3.656 
    
     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 = 1.857 (BCF = 72.01)
           log Kow used: 3.32 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.173E+011  hours   (4.887E+009 days)
        Half-Life from Model Lake :  1.28E+012  hours   (5.332E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               9.54  percent
        Total biodegradation:        0.16  percent
        Total sludge adsorption:     9.39  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       2e-007          62.1         1000       
       Water     5.31            4.32e+003    1000       
       Soil      94.3            8.64e+003    1000       
       Sediment  0.351           3.89e+004    0          
         Persistence Time: 7.27e+003 hr
    
    
    
    
                        

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