ChemSpider 2D Image | 4-[2-(4-Fluorophenyl)-5-(1-methyl-4-piperidinyl)-1H-pyrrol-3-yl]pyridine | C21H22FN3

4-[2-(4-Fluorophenyl)-5-(1-methyl-4-piperidinyl)-1H-pyrrol-3-yl]pyridine

  • Molecular FormulaC21H22FN3
  • Average mass335.418 Da
  • Monoisotopic mass335.179779 Da
  • ChemSpider ID438223

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

4-(2-(4-fluorophenyl)-5-(1-methylpiperidine-4-yl)-1H-pyrrol-3-yl)pyridine
4-[2-(4-Fluorophenyl)-5-(1-methyl-4-piperidinyl)-1H-pyrrol-3-yl]pyridine [ACD/IUPAC Name]
4-[2-(4-Fluorophényl)-5-(1-méthyl-4-pipéridinyl)-1H-pyrrol-3-yl]pyridine [French] [ACD/IUPAC Name]
4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine
4-[2-(4-Fluorophenyl)-5-(1-methylpiperidine-4-yl)-1H-pyrrol-3-yl]pyridine
4-[2-(4-Fluorphenyl)-5-(1-methyl-4-piperidinyl)-1H-pyrrol-3-yl]pyridin [German] [ACD/IUPAC Name]
Pyridine, 4-[2-(4-fluorophenyl)-5-(1-methyl-4-piperidinyl)-1H-pyrrol-3-yl]- [ACD/Index Name]
188343-77-3 [RN]
4-[2-(4-Fluoro-phenyl)-5-(1-methyl-piperidin-4-yl)-1H-pyrrol-3-yl]-pyridine
7-iodoisoindolin-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS162356 [DBID]
AIDS-162356 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 477.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 242.7±28.7 °C
Index of Refraction: 1.592
Molar Refractivity: 97.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.24
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 3.87
ACD/KOC (pH 7.4): 22.81
Polar Surface Area: 32 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 288.0±3.0 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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.5E-010  (Modified Grain method)
    Subcooled liquid VP: 6.2E-008 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):  12
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-014  atm-m3/mole
   Group Method:   2.28E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.758E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -11.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5273
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5072  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0020  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2432
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0976
 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):  8.27E-006 Pa (6.2E-008 mm Hg)
  Log Koa (Koawin est  ): 16.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.363 
       Octanol/air (Koa) model:  3.76E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.3940 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.159 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.49E+006
      Log Koc:  6.740 

 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 = 2.734 (BCF = 541.8)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.703E+010  hours   (1.96E+009 days)
    Half-Life from Model Lake : 5.131E+011  hours   (2.138E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       7.45e-007       0.872        1000       
   Water     3.62            4.32e+003    1000       
   Soil      91.4            8.64e+003    1000       
   Sediment  5               3.89e+004    0          
     Persistence Time: 8.54e+003 hr

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