ChemSpider 2D Image | 5-(4-Pyridin-2-yl-piperazin-1-ylmethyl)-quinolin-8-ol | C19H20N4O

5-(4-Pyridin-2-yl-piperazin-1-ylmethyl)-quinolin-8-ol

  • Molecular FormulaC19H20N4O
  • Average mass320.388 Da
  • Monoisotopic mass320.163696 Da
  • ChemSpider ID929662

More details:

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

5-(4-Pyridin-2-yl-piperazin-1-ylmethyl)-quinolin-8-ol
5-{[4-(2-Pyridinyl)-1-piperazinyl]methyl}-8-chinolinol [German] [ACD/IUPAC Name]
5-{[4-(2-Pyridinyl)-1-pipérazinyl]méthyl}-8-quinoléinol [French] [ACD/IUPAC Name]
5-{[4-(2-Pyridinyl)-1-piperazinyl]methyl}-8-quinolinol [ACD/IUPAC Name]
8-Quinolinol, 5-[[4-(2-pyridinyl)-1-piperazinyl]methyl]- [ACD/Index Name]
5-[(4-(2-pyridyl)piperazinyl)methyl]quinolin-8-ol
5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinolin-8-ol
5-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}quinolin-8-ol
618859-53-3 [RN]
MFCD05022332

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

A3639/0154437 [DBID]
BAS 07529519 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 544.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 283.0±30.1 °C
Index of Refraction: 1.686
Molar Refractivity: 95.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): -0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.07
Polar Surface Area: 52 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 65.8±3.0 dyne/cm
Molar Volume: 250.1±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-010  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  2231
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  291.59 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 :   3.49E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.891E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -17.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1457
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8237  (months      )
   Biowin4 (Primary Survey Model) :   2.8304  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2828
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9381
 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):  1.57E-006 Pa (1.18E-008 mm Hg)
  Log Koa (Koawin est  ): 20.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91 
       Octanol/air (Koa) model:  6.7E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.6060 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.598 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.197E+005
      Log Koc:  5.505 

 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 = 1.291 (BCF = 19.56)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.003E+016  hours   (1.251E+015 days)
    Half-Life from Model Lake : 3.276E+017  hours   (1.365E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       1.98e-011       1.2          1000       
   Water     13.7            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  0.139           1.3e+004     0          
     Persistence Time: 2.44e+003 hr

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