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, version: 14.00

    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

    Click to predict properties on the Chemicalize site


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