ChemSpider 2D Image | 2-(4-{[1-(4-Fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl)ethanol | C22H27FN4O2

2-(4-{[1-(4-Fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl)ethanol

  • Molecular FormulaC22H27FN4O2
  • Average mass398.474 Da
  • Monoisotopic mass398.211792 Da
  • ChemSpider ID17320969

More details:

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

2-(4-{[1-(4-Fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl)ethanol [ACD/IUPAC Name]
2-(4-{[1-(4-Fluorophényl)-1H-pyrazol-4-yl]méthyl}-1-[(5-méthyl-2-furyl)méthyl]-2-pipérazinyl)éthanol [French] [ACD/IUPAC Name]
2-(4-{[1-(4-Fluorphenyl)-1H-pyrazol-4-yl]methyl}-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl)ethanol [German] [ACD/IUPAC Name]
2-Piperazineethanol, 4-[[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[(5-methyl-2-furanyl)methyl]- [ACD/Index Name]
2-(4-{[1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]METHYL}-1-[(5-METHYLFURAN-2-YL)METHYL]PIPERAZIN-2-YL)ETHAN-1-OL
2-(4-{[1-(4-FLUOROPHENYL)PYRAZOL-4-YL]METHYL}-1-[(5-METHYLFURAN-2-YL)METHYL]PIPERAZIN-2-YL)ETHANOL
2-{4-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol

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

Density: 1.3±0.1 g/cm3
Boiling Point: 519.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 267.9±30.1 °C
Index of Refraction: 1.619
Molar Refractivity: 110.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.81
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 13.84
ACD/KOC (pH 7.4): 213.96
Polar Surface Area: 58 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 46.6±7.0 dyne/cm
Molar Volume: 315.4±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.27E-013  (Modified Grain method)
    Subcooled liquid VP: 6.34E-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):  540
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8839.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.117E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -18.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4493
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4872  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7712  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2982
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5994
 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):  8.45E-009 Pa (6.34E-011 mm Hg)
  Log Koa (Koawin est  ): 20.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  355 
       Octanol/air (Koa) model:  4.93E+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 = 414.4301 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.582 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  7.798E+004
      Log Koc:  4.892 

 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 = 0.247 (BCF = 1.765)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.173E+016  hours   (3.405E+015 days)
    Half-Life from Model Lake : 8.916E+017  hours   (3.715E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       1.23e-009       0.619        1000       
   Water     21.5            4.32e+003    1000       
   Soil      78.4            8.64e+003    1000       
   Sediment  0.0953          3.89e+004    0          
     Persistence Time: 3.2e+003 hr

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