ChemSpider 2D Image | 4-[4-(4-Fluorophenyl)-1-(4-piperidinyl)-1H-imidazol-5-yl]-2-[4-(2-methyl-2-propanyl)phenoxy]pyrimidine | C28H30FN5O

4-[4-(4-Fluorophenyl)-1-(4-piperidinyl)-1H-imidazol-5-yl]-2-[4-(2-methyl-2-propanyl)phenoxy]pyrimidine

  • Molecular FormulaC28H30FN5O
  • Average mass471.569 Da
  • Monoisotopic mass471.243439 Da
  • ChemSpider ID13279831

More details:

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

4-[4-(4-Fluorophenyl)-1-(4-piperidinyl)-1H-imidazol-5-yl]-2-[4-(2-methyl-2-propanyl)phenoxy]pyrimidine [ACD/IUPAC Name]
4-[4-(4-Fluorophényl)-1-(4-pipéridinyl)-1H-imidazol-5-yl]-2-[4-(2-méthyl-2-propanyl)phénoxy]pyrimidine [French] [ACD/IUPAC Name]
4-[4-(4-Fluorphenyl)-1-(4-piperidinyl)-1H-imidazol-5-yl]-2-[4-(2-methyl-2-propanyl)phenoxy]pyrimidin [German] [ACD/IUPAC Name]
Pyrimidine, 2-[4-(1,1-dimethylethyl)phenoxy]-4-[4-(4-fluorophenyl)-1-(4-piperidinyl)-1H-imidazol-5-yl]- [ACD/Index Name]
2-(4-tert-butylphenoxy)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidine
2-(4-tert-Butyl-phenoxy)-4-[5-(4-fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidine
CHEMBL275200
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL275200/
SB-278538

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

Density: 1.2±0.1 g/cm3
Boiling Point: 655.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.6±3.0 kJ/mol
Flash Point: 350.3±34.3 °C
Index of Refraction: 1.632
Molar Refractivity: 136.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.26
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 3.85
ACD/KOC (pH 5.5): 12.15
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 15.99
ACD/KOC (pH 7.4): 50.47
Polar Surface Area: 65 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 44.4±7.0 dyne/cm
Molar Volume: 382.0±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) =  6.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.17E-015  (Modified Grain method)
    Subcooled liquid VP: 3.06E-012 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):  0.02939
       log Kow used: 6.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2324 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.804E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.53  (KowWin est)
  Log Kaw used:  -11.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1851
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5043  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1478  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1943
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8719
 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):  4.08E-010 Pa (3.06E-012 mm Hg)
  Log Koa (Koawin est  ): 18.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.35E+003 
       Octanol/air (Koa) model:  7.4E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.4768 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.111 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.995E+006
      Log Koc:  6.778 

 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 = 4.328 (BCF = 2.127e+004)
       log Kow used: 6.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.623E+010  hours   (1.926E+009 days)
    Half-Life from Model Lake : 5.044E+011  hours   (2.102E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.47  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.70  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       0.00579         2.22         1000       
   Water     0.926           4.32e+003    1000       
   Soil      47.8            8.64e+003    1000       
   Sediment  51.3            3.89e+004    0          
     Persistence Time: 1.15e+004 hr

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