ChemSpider 2D Image | TRIM | C10H7F3N2

TRIM

  • Molecular FormulaC10H7F3N2
  • Average mass212.171 Da
  • Monoisotopic mass212.056137 Da
  • ChemSpider ID1318

More details:






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

1-(2-(trifluoromethyl)phenyl)-1h-imidazole
1-[2-(Trifluormethyl)phenyl]-1H-imidazol [German] [ACD/IUPAC Name]
1-[2-(Trifluoromethyl)phenyl]-1H-imidazole [ACD/IUPAC Name]
1-[2-(Trifluorométhyl)phényl]-1H-imidazole [French] [ACD/IUPAC Name]
1-[2-(Trifluoromethyl)phenyl]imidazole
1H-Imidazole, 1-(2-(trifluoromethyl)phenyl)-
1H-Imidazole, 1-[2-(trifluoromethyl)phenyl]- [ACD/Index Name]
25371-96-4 [RN]
TRIM
[2-(trifluoromethyl)phenyl]imidazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00041206 [DBID]
Bio2_000064 [DBID]
Bio2_000544 [DBID]
CHEMBL277525 [DBID]
EU-0101200 [DBID]
KBio2_000064 [DBID]
KBio2_002632 [DBID]
KBio2_005200 [DBID]
KBio3_000127 [DBID]
KBio3_000128 [DBID]
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  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      43-45 °C SynQuest
      50-53 °C Alfa Aesar
      52 °C Jean-Claude Bradley Open Melting Point Dataset 826
      51-53 °C Matrix Scientific
      50-53 °C Alfa Aesar L10465
      51-53 °C Matrix Scientific 004412
      43-45 °C SynQuest 27554, 3H32-3-81
      43-45 °C Oakwood [007648]
      51-53 °C SynQuest 3H32-3-81
      43 °C Parchem – fine & specialty chemicals 34354
    • Experimental Boiling Point:

      75 deg C / 0.025 mm (404.1328 °C / 760 mmHg) Alfa Aesar
      75 ° / 0.25 mm (333.3245 °C / 760 mmHg) Matrix Scientific
      75 °C / 0.025 mm (404.1328 °C / 760 mmHg) Alfa Aesar L10465
      75 °C / 0.25 mm (333.3245 °C / 760 mmHg) Matrix Scientific 004412
      75 °C / 0.25 mmHg (333.3245 °C / 760 mmHg) SynQuest 27554,
      75 °C / 0.25 mmHg (333.3245 °C / 760 mmHg) SynQuest 27554, 3H32-3-81
      75 °C Parchem – fine & specialty chemicals 34354
    • Experimental Solubility:

      Soluble to 100 mM in ethanol and to 50 mM in DMSO Tocris Bioscience 0919, 919
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar L10465
      36/37/38 Alfa Aesar L10465
      H315-H319-H335 Alfa Aesar L10465
      IRRITANT Alfa Aesar L10465
      Irritant SynQuest 27554, 3H32-3-81
      IRRITANT, LIGHT SENSITIVE Matrix Scientific 004412
      Irritant/Light Sensitive/Store under Argon/Keep Cold SynQuest 3H32-3-81
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L10465
      R36/37/38 SynQuest 27554, 3H32-3-81
      S13,S22,S24/25,S26,S36/37/39,S45 SynQuest 27554, 3H32-3-81
      Warning Alfa Aesar L10465
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L10465
    • Bio Activity:

      A potent inhibitor of neuronal and inducible NO synthases, with much lower affinity for the endothelial isoform (displays IC50 values of 28.2, 27.0 and 1057.5 ?M respectively). Antinociceptive in vivo . Tocris Bioscience 0919
      A potent inhibitor of neuronal and inducible NO synthases, with much lower affinity for the endothelial isoform (displays IC50 values of 28.2, 27.0 and 1057.5 ?M respectively). Antinociceptive in vivo. Tocris Bioscience 919
      A potent inhibitor of neuronal and inducible NO synthases, with much lower affinity for the endothelial isoform (displays IC50 values of 28.2, 27.0 and 1057.5 muM respectively). Antinociceptive in vivo. Tocris Bioscience 919
      Enzymes Tocris Bioscience 919
      nNOS/iNOS inhibitor Tocris Bioscience 0919, 919
      NO Synthases Tocris Bioscience 919
      Synthases/Synthetases Tocris Bioscience 919
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 288.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.6±3.0 kJ/mol
Flash Point: 128.2±27.3 °C
Index of Refraction: 1.522
Molar Refractivity: 50.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 30.33
ACD/KOC (pH 5.5): 372.31
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 38.98
ACD/KOC (pH 7.4): 478.51
Polar Surface Area: 18 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 33.6±7.0 dyne/cm
Molar Volume: 166.1±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000224  (Modified Grain method)
    Subcooled liquid VP: 0.000855 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):  158.2
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.023 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.953E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -5.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1261
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2173  (months      )
   Biowin4 (Primary Survey Model) :   3.2672  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1906
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1681
 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):  0.114 Pa (0.000855 mm Hg)
  Log Koa (Koawin est  ): 8.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E-005 
       Octanol/air (Koa) model:  3.11E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00095 
       Mackay model           :  0.0021 
       Octanol/air (Koa) model:  0.00248 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.6809 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.499 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2676
      Log Koc:  3.427 

 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 = 1.445 (BCF = 27.86)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7168  hours   (298.7 days)
    Half-Life from Model Lake : 7.832E+004  hours   (3263 days)

 Removal In Wastewater Treatment:
    Total removal:               4.26  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.16            7            1000       
   Water     16.4            1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  0.254           1.3e+004     0          
     Persistence Time: 1.62e+003 hr




                    

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