ChemSpider 2D Image | 7-{(4-Fluorophenyl)[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-8-quinolinol | C22H24FN3O2

7-{(4-Fluorophenyl)[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-8-quinolinol

  • Molecular FormulaC22H24FN3O2
  • Average mass381.443 Da
  • Monoisotopic mass381.185242 Da
  • ChemSpider ID4164613

More details:

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

7-{(4-Fluorophényl)[4-(2-hydroxyéthyl)-1-pipérazinyl]méthyl}-8-quinoléinol [French] [ACD/IUPAC Name]
7-{(4-Fluorophenyl)[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-8-quinolinol [ACD/IUPAC Name]
7-{(4-Fluorophenyl)[4-(2-hydroxyethyl)piperazin-1-yl]methyl}quinolin-8-ol
7-{(4-Fluorphenyl)[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-8-chinolinol [German] [ACD/IUPAC Name]
8-Quinolinol, 7-[(4-fluorophenyl)[4-(2-hydroxyethyl)-1-piperazinyl]methyl]- [ACD/Index Name]
CBN207192

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

Density: 1.3±0.1 g/cm3
Boiling Point: 562.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.9±3.0 kJ/mol
Flash Point: 293.8±28.7 °C
Index of Refraction: 1.650
Molar Refractivity: 107.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): -0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.72
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 1.74
ACD/KOC (pH 7.4): 20.92
Polar Surface Area: 60 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 58.8±3.0 dyne/cm
Molar Volume: 295.8±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-013  (Modified Grain method)
    Subcooled liquid VP: 1.88E-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):  3969
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5622.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.581E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -20.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3800
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6560  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9040  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1077
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3540
 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):  2.51E-009 Pa (1.88E-011 mm Hg)
  Log Koa (Koawin est  ): 22.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E+003 
       Octanol/air (Koa) model:  8.36E+009 
   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 = 277.9360 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.708 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    :  4.236E+005
      Log Koc:  5.627 

 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 = 0.083 (BCF = 1.212)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.199E+019  hours   (9.163E+017 days)
    Half-Life from Model Lake : 2.399E+020  hours   (9.996E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       1.89e-011       0.924        1000       
   Water     27.3            4.32e+003    1000       
   Soil      72.6            8.64e+003    1000       
   Sediment  0.0947          3.89e+004    0          
     Persistence Time: 2.67e+003 hr

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