ChemSpider 2D Image | 3-(4-Methyl-1-imidazolyl)-5-(trifluoromethyl)aniline | C11H10F3N3

3-(4-Methyl-1-imidazolyl)-5-(trifluoromethyl)aniline

  • Molecular FormulaC11H10F3N3
  • Average mass241.212 Da
  • Monoisotopic mass241.082687 Da
  • ChemSpider ID10175292

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

1-[3-Amino-5-(trifluoromethyl)phenyl]-4-methyl-1H-imidazole
3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluormethyl)anilin [German] [ACD/IUPAC Name]
3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline [ACD/IUPAC Name]
3-(4-Méthyl-1H-imidazol-1-yl)-5-(trifluorométhyl)aniline [French] [ACD/IUPAC Name]
3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzenamine
3-(4-Methyl-1-imidazolyl)-5-(trifluoromethyl)aniline
5-(4-Methyl-1H-imidazol-1-yl)-3-(trifluoromethyl)benzenamine
641571-11-1 [RN]
Benzenamine, 3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)- [ACD/Index Name]
MFCD11846236 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 379.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.8±3.0 kJ/mol
    Flash Point: 183.5±27.9 °C
    Index of Refraction: 1.553
    Molar Refractivity: 57.0±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.61
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 13.29
    ACD/KOC (pH 5.5): 162.16
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 38.96
    ACD/KOC (pH 7.4): 475.38
    Polar Surface Area: 44 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 36.6±7.0 dyne/cm
    Molar Volume: 178.2±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-006  (Modified Grain method)
    Subcooled liquid VP: 3.91E-005 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):  228.6
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  187.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.082E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -8.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0668
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9434  (months      )
   Biowin4 (Primary Survey Model) :   3.0484  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0285
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2907
 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):  0.00521 Pa (3.91E-005 mm Hg)
  Log Koa (Koawin est  ): 11.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000575 
       Octanol/air (Koa) model:  0.0341 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0204 
       Mackay model           :  0.044 
       Octanol/air (Koa) model:  0.732 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.4171 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.048 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0322 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1149
      Log Koc:  3.060 

 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 = 1.160 (BCF = 14.46)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.964E+007  hours   (8.183E+005 days)
    Half-Life from Model Lake : 2.143E+008  hours   (8.927E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       0.00028         2.1          1000       
   Water     15.7            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  0.116           1.3e+004     0          
     Persistence Time: 2.29e+003 hr

    Click to predict properties on the Chemicalize site


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