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Search term: 644973 (Found by CSID)
ChemSpider 2D Image | 2-(1H-Imidazol-1-yl)-5-(trifluoromethyl)pyridine | C9H6F3N3

2-(1H-Imidazol-1-yl)-5-(trifluoromethyl)pyridine

  • Molecular FormulaC9H6F3N3
  • Average mass213.159 Da
  • Monoisotopic mass213.051376 Da
  • ChemSpider ID644973

More details:

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

2-(1H-Imidazol-1-yl)-5-(trifluormethyl)pyridin [German] [ACD/IUPAC Name]
2-(1H-Imidazol-1-yl)-5-(trifluoromethyl)pyridine [ACD/IUPAC Name]
2-(1H-Imidazol-1-yl)-5-(trifluorométhyl)pyridine [French] [ACD/IUPAC Name]
MFCD00243667 [MDL number]
Pyridine, 2-(1H-imidazol-1-yl)-5-(trifluoromethyl)- [ACD/Index Name]
2-(IMIDAZOL-1-YL)-5-(TRIFLUOROMETHYL)PYRIDINE
339020-58-5 [RN]

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

Maybridge1_004785 [DBID]
MLS000096537 [DBID]
SMR000062453 [DBID]
ZINC00169762 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 300.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.9±3.0 kJ/mol
    Flash Point: 135.5±27.9 °C
    Index of Refraction: 1.548
    Molar Refractivity: 49.1±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.46
    ACD/LogD (pH 5.5): 1.71
    ACD/BCF (pH 5.5): 11.58
    ACD/KOC (pH 5.5): 199.27
    ACD/LogD (pH 7.4): 1.72
    ACD/BCF (pH 7.4): 11.91
    ACD/KOC (pH 7.4): 205.00
    Polar Surface Area: 31 Å2
    Polarizability: 19.5±0.5 10-24cm3
    Surface Tension: 36.8±7.0 dyne/cm
    Molar Volume: 154.8±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000114  (Modified Grain method)
    Subcooled liquid VP: 0.000609 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):  1618
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8624.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.976E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -8.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0289
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0010  (months      )
   Biowin4 (Primary Survey Model) :   3.2471  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1459
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9046
 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):  0.0812 Pa (0.000609 mm Hg)
  Log Koa (Koawin est  ): 9.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.69E-005 
       Octanol/air (Koa) model:  0.00154 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00133 
       Mackay model           :  0.00295 
       Octanol/air (Koa) model:  0.11 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.1292 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.553 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00214 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2621
      Log Koc:  3.419 

 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 = 0.530 (BCF = 3.387)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.515E+006  hours   (2.298E+005 days)
    Half-Life from Model Lake : 6.016E+007  hours   (2.507E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.00135         7.1          1000       
   Water     32.4            1.44e+003    1000       
   Soil      67.5            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.55e+003 hr

    Click to predict properties on the Chemicalize site


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