ChemSpider 2D Image | 5-(2-Furyl)-7-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidine | C10H5F3N4O

5-(2-Furyl)-7-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidine

  • Molecular FormulaC10H5F3N4O
  • Average mass254.168 Da
  • Monoisotopic mass254.041550 Da
  • ChemSpider ID665225

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

[1,2,4]Triazolo[1,5-a]pyrimidine, 5-(2-furanyl)-7-(trifluoromethyl)- [ACD/Index Name]
5-(2-Furyl)-7-(trifluormethyl)[1,2,4]triazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
5-(2-Furyl)-7-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
5-(2-Furyl)-7-(trifluorométhyl)[1,2,4]triazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
2-[7-(trifluoromethyl)-8-hydro-1,2,4-triazolo[1,5-a]pyrimidin-5-yl]furan
313248-33-8 [RN]
5-(furan-2-yl)-7-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidine
5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
5-Furan-2-yl-7-trifluoromethyl-[1,2,4]triazolo[1,5-a]pyrimidine
AC1LFVQJ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000702517 [DBID]
SMR000227174 [DBID]
ZINC00229237 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.644
    Molar Refractivity: 55.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.30
    ACD/LogD (pH 5.5): 1.65
    ACD/BCF (pH 5.5): 10.57
    ACD/KOC (pH 5.5): 188.21
    ACD/LogD (pH 7.4): 1.65
    ACD/BCF (pH 7.4): 10.57
    ACD/KOC (pH 7.4): 188.21
    Polar Surface Area: 56 Å2
    Polarizability: 22.1±0.5 10-24cm3
    Surface Tension: 47.9±7.0 dyne/cm
    Molar Volume: 153.6±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) =  2.01
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  338.68  (Adapted Stein & Brown method)
        Melting Pt (deg C):  134.04  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.96E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000245 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):  430.1
           log Kow used: 2.01 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4313.9 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.53E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.524E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.01  (KowWin est)
      Log Kaw used:  -6.985  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.995
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1061
       Biowin2 (Non-Linear Model)     :   0.0019
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1245  (months      )
       Biowin4 (Primary Survey Model) :   3.2066  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0492
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3589
     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):  0.0327 Pa (0.000245 mm Hg)
      Log Koa (Koawin est  ): 8.995
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  9.18E-005 
           Octanol/air (Koa) model:  0.000243 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00331 
           Mackay model           :  0.00729 
           Octanol/air (Koa) model:  0.019 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  70.5525 E-12 cm3/molecule-sec
          Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.819 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.0053 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.611E+004
          Log Koc:  4.207 
    
     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 = 0.848 (BCF = 7.052)
           log Kow used: 2.01 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.53E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.689E+005  hours   (1.537E+004 days)
        Half-Life from Model Lake : 4.025E+006  hours   (1.677E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.25  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.16  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       0.0163          3.64         1000       
       Water     23.7            1.44e+003    1000       
       Soil      76.2            2.88e+003    1000       
       Sediment  0.0946          1.3e+004     0          
         Persistence Time: 1.76e+003 hr
    
    
    
    
                        

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