ChemSpider 2D Image | 4-[4-(4-Fluorophenyl)-1-(4-piperidinyl)-1H-imidazol-5-yl]-2-(2-methoxyphenoxy)pyrimidine | C25H24FN5O2

4-[4-(4-Fluorophenyl)-1-(4-piperidinyl)-1H-imidazol-5-yl]-2-(2-methoxyphenoxy)pyrimidine

  • Molecular FormulaC25H24FN5O2
  • Average mass445.489 Da
  • Monoisotopic mass445.191406 Da
  • ChemSpider ID13469619

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-(2-methoxyphenoxy)pyrimidine [ACD/IUPAC Name]
4-[4-(4-Fluorophényl)-1-(4-pipéridinyl)-1H-imidazol-5-yl]-2-(2-méthoxyphénoxy)pyrimidine [French] [ACD/IUPAC Name]
4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-2-(2-methoxyphenoxy)pyrimidine
4-[4-(4-Fluorphenyl)-1-(4-piperidinyl)-1H-imidazol-5-yl]-2-(2-methoxyphenoxy)pyrimidin [German] [ACD/IUPAC Name]
Pyrimidine, 4-[4-(4-fluorophenyl)-1-(4-piperidinyl)-1H-imidazol-5-yl]-2-(2-methoxyphenoxy)- [ACD/Index Name]
2RQ
4-[5-(4-Fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-2-(2-methoxy-phenoxy)-pyrimidine
CHEMBL417804
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL417804/
SB-251527

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

Density: 1.3±0.1 g/cm3
Boiling Point: 667.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.1±3.0 kJ/mol
Flash Point: 357.5±34.3 °C
Index of Refraction: 1.656
Molar Refractivity: 123.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.69
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 1.02
ACD/KOC (pH 7.4): 7.02
Polar Surface Area: 74 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 48.8±7.0 dyne/cm
Molar Volume: 336.7±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.56E-015  (Modified Grain method)
    Subcooled liquid VP: 6.04E-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):  8.165
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.474 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 :   6.30E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.863E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -13.589  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1431
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7159  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4160  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0101
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2005
 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):  8.05E-010 Pa (6.04E-012 mm Hg)
  Log Koa (Koawin est  ): 17.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.73E+003 
       Octanol/air (Koa) model:  6.9E+004 
   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 = 131.4058 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.977 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    :  6.105E+005
      Log Koc:  5.786 

 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 = 2.273 (BCF = 187.6)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  6.3E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.962E+012  hours   (8.173E+010 days)
    Half-Life from Model Lake :  2.14E+013  hours   (8.916E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.000309        1.95         1000       
   Water     4.24            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.25            3.89e+004    0          
     Persistence Time: 7.9e+003 hr

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