ChemSpider 2D Image | 4-[5-(4-Fluorophenyl)-2-(methylsulfanyl)-1H-imidazol-4-yl]-N-[(1R)-1-phenylethyl]-2-pyridinamine | C23H21FN4S

4-[5-(4-Fluorophenyl)-2-(methylsulfanyl)-1H-imidazol-4-yl]-N-[(1R)-1-phenylethyl]-2-pyridinamine

  • Molecular FormulaC23H21FN4S
  • Average mass404.503 Da
  • Monoisotopic mass404.147095 Da
  • ChemSpider ID9037645
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

2-Pyridinamine, 4-[5-(4-fluorophenyl)-2-(methylthio)-1H-imidazol-4-yl]-N-[(1R)-1-phenylethyl]- [ACD/Index Name]
4-[5-(4-Fluorophenyl)-2-(methylsulfanyl)-1H-imidazol-4-yl]-N-[(1R)-1-phenylethyl]-2-pyridinamine [ACD/IUPAC Name]
4-[5-(4-Fluorophényl)-2-(méthylsulfanyl)-1H-imidazol-4-yl]-N-[(1R)-1-phényléthyl]-2-pyridinamine [French] [ACD/IUPAC Name]
4-[5-(4-Fluorphenyl)-2-(methylsulfanyl)-1H-imidazol-4-yl]-N-[(1R)-1-phenylethyl]-2-pyridinamin [German] [ACD/IUPAC Name]
{4-[5-(4-Fluoro-phenyl)-2-methylsulfanyl-3H-imidazol-4-yl]-pyridin-2-yl}-(1-phenyl-ethyl)-amine
4-[4-(4-fluorophenyl)-2-(methylsulfanyl)-1H-imidazol-5-yl]-N-[(1R)-1-phenylethyl]pyridin-2-amine
CHEMBL109331

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

Density: 1.3±0.1 g/cm3
Boiling Point: 589.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 310.2±32.9 °C
Index of Refraction: 1.675
Molar Refractivity: 116.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 5.20
ACD/BCF (pH 5.5): 5147.03
ACD/KOC (pH 5.5): 15216.77
ACD/LogD (pH 7.4): 5.25
ACD/BCF (pH 7.4): 5767.54
ACD/KOC (pH 7.4): 17051.27
Polar Surface Area: 79 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 65.3±5.0 dyne/cm
Molar Volume: 309.0±5.0 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) =  5.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-014  (Modified Grain method)
    Subcooled liquid VP: 1.29E-011 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):  0.02964
       log Kow used: 5.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0297 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.20E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.328E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.84  (KowWin est)
  Log Kaw used:  -14.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5153
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5712  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1554  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5754
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1463
 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):  1.72E-009 Pa (1.29E-011 mm Hg)
  Log Koa (Koawin est  ): 20.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E+003 
       Octanol/air (Koa) model:  5.07E+007 
   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 =  75.7033 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.695 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    :  1.876E+006
      Log Koc:  6.273 

 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 = 3.796 (BCF = 6248)
       log Kow used: 5.84 (estimated)

 Volatilization from Water:
    Henry LC:  8.2E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.436E+013  hours   (5.983E+011 days)
    Half-Life from Model Lake : 1.567E+014  hours   (6.527E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              91.33  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.57  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       1.19e-005       3.39         1000       
   Water     1.4             4.32e+003    1000       
   Soil      63.4            8.64e+003    1000       
   Sediment  35.2            3.89e+004    0          
     Persistence Time: 1.24e+004 hr




                    

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