ChemSpider 2D Image | 2-[(4,6-Dimethyl-2-pyrimidinyl)amino]-1-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-ol | C16H14F3N5O

2-[(4,6-Dimethyl-2-pyrimidinyl)amino]-1-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-ol

  • Molecular FormulaC16H14F3N5O
  • Average mass349.310 Da
  • Monoisotopic mass349.115051 Da
  • ChemSpider ID679523

More details:






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

1H-Imidazol-5-ol, 2-[(4,6-dimethyl-2-pyrimidinyl)amino]-1-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
2-[(4,6-Dimethyl-2-pyrimidinyl)amino]-1-[3-(trifluormethyl)phenyl]-1H-imidazol-5-ol [German] [ACD/IUPAC Name]
2-[(4,6-Dimethyl-2-pyrimidinyl)amino]-1-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-ol [ACD/IUPAC Name]
2-[(4,6-Diméthyl-2-pyrimidinyl)amino]-1-[3-(trifluorométhyl)phényl]-1H-imidazol-5-ol [French] [ACD/IUPAC Name]
2-(4,6-Dimethyl-pyrimidin-2-ylamino)-3-(3-trifluoromethyl-phenyl)-3H-imidazol-4-ol
2-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-ol
2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-[3-(trifluoromethyl)phenyl]imidazol-4-ol
336176-35-3 [RN]

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

BAS 01095090 [DBID]
ZINC00267796 [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: 553.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.5±3.0 kJ/mol
    Flash Point: 288.4±32.9 °C
    Index of Refraction: 1.618
    Molar Refractivity: 85.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.68
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 96.40
    ACD/KOC (pH 5.5): 901.67
    ACD/LogD (pH 7.4): 2.84
    ACD/BCF (pH 7.4): 80.66
    ACD/KOC (pH 7.4): 754.52
    Polar Surface Area: 76 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 43.7±7.0 dyne/cm
    Molar Volume: 243.8±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) =  4.81
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  492.72  (Adapted Stein & Brown method)
        Melting Pt (deg C):  209.20  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.26E-011  (Modified Grain method)
        Subcooled liquid VP: 5.64E-009 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):  0.4864
           log Kow used: 4.81 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.14814 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Phenols
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.63E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.915E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.81  (KowWin est)
      Log Kaw used:  -12.638  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.448
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0522
       Biowin2 (Non-Linear Model)     :   0.0006
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6860  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.8636  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2362
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6771
     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):  7.52E-007 Pa (5.64E-009 mm Hg)
      Log Koa (Koawin est  ): 17.448
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.99 
           Octanol/air (Koa) model:  6.89E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.993 
           Mackay model           :  0.997 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 200.4120 E-12 cm3/molecule-sec
          Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.640 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.435E+004
          Log Koc:  4.157 
    
     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 = 3.005 (BCF = 1012)
           log Kow used: 4.81 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.63E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.944E+011  hours   (8.099E+009 days)
        Half-Life from Model Lake :  2.12E+012  hours   (8.835E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:              70.78  percent
        Total biodegradation:        0.63  percent
        Total sludge adsorption:    70.15  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       1.85e-006       1.28         1000       
       Water     3.2             4.32e+003    1000       
       Soil      86.7            8.64e+003    1000       
       Sediment  10.1            3.89e+004    0          
         Persistence Time: 9.05e+003 hr
    
    
    
    
                        

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