ChemSpider 2D Image | 5-[(5-Methyl-2-pyridinyl)amino]-2-phenyl-5-(trifluoromethyl)-3,5-dihydro-4H-imidazol-4-one | C16H13F3N4O

5-[(5-Methyl-2-pyridinyl)amino]-2-phenyl-5-(trifluoromethyl)-3,5-dihydro-4H-imidazol-4-one

  • Molecular FormulaC16H13F3N4O
  • Average mass334.296 Da
  • Monoisotopic mass334.104156 Da
  • ChemSpider ID3481122

More details:






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

4H-Imidazol-4-one, 3,5-dihydro-5-[(5-methyl-2-pyridinyl)amino]-2-phenyl-5-(trifluoromethyl)- [ACD/Index Name]
5-[(5-Methyl-2-pyridinyl)amino]-2-phenyl-5-(trifluormethyl)-3,5-dihydro-4H-imidazol-4-on [German] [ACD/IUPAC Name]
5-[(5-Methyl-2-pyridinyl)amino]-2-phenyl-5-(trifluoromethyl)-3,5-dihydro-4H-imidazol-4-one [ACD/IUPAC Name]
5-[(5-Méthyl-2-pyridinyl)amino]-2-phényl-5-(trifluorométhyl)-3,5-dihydro-4H-imidazol-4-one [French] [ACD/IUPAC Name]
4-[(5-methyl(2-pyridyl))amino]-2-phenyl-4-(trifluoromethyl)-2-imidazolin-5-one
4-[(5-methylpyridin-2-yl)amino]-2-phenyl-4-(trifluoromethyl)-1H-imidazol-5-one
5-(5-Methyl-pyridin-2-ylamino)-2-phenyl-5-trifluoromethyl-1,5-dihydro-imidazol-4-one
5-(5-Methyl-pyridin-2-ylamino)-2-phenyl-5-trifluoromethyl-3,5-dihydro-imidazol-4-one
5-[(5-methylpyridin-2-yl)amino]-2-phenyl-5-(trifluoromethyl)-1,5-dihydro-4H-imidazol-4-one
5-[(5-methylpyridin-2-yl)amino]-2-phenyl-5-(trifluoromethyl)-3,5-dihydro-4H-imidazol-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000580866 [DBID]
SMR000220309 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.603
Molar Refractivity: 82.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 37.59
ACD/KOC (pH 5.5): 400.97
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 60.95
ACD/KOC (pH 7.4): 650.16
Polar Surface Area: 66 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 43.7±7.0 dyne/cm
Molar Volume: 239.3±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-011  (Modified Grain method)
    Subcooled liquid VP: 3.07E-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):  2.298
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  407.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.675E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -11.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1114
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2792  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9522  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1200
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6198
 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):  4.09E-007 Pa (3.07E-009 mm Hg)
  Log Koa (Koawin est  ): 15.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.33 
       Octanol/air (Koa) model:  344 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.3547 E-12 cm3/molecule-sec
      Half-Life =     0.745 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.941 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.366E+004
      Log Koc:  4.804 

 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 = 2.478 (BCF = 300.8)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.555E+009  hours   (1.898E+008 days)
    Half-Life from Model Lake : 4.969E+010  hours   (2.071E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.000171        17.9         1000       
   Water     3.93            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  2.37            3.89e+004    0          
     Persistence Time: 8.22e+003 hr




                    

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