ChemSpider 2D Image | 5-Chloro-7-((4-methylpiperidin-1-yl)methyl)quinolin-8-ol | C16H19ClN2O

5-Chloro-7-((4-methylpiperidin-1-yl)methyl)quinolin-8-ol

  • Molecular FormulaC16H19ClN2O
  • Average mass290.788 Da
  • Monoisotopic mass290.118591 Da
  • ChemSpider ID595281

More details:

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

294675-78-8 [RN]
5-Chlor-7-[(4-methyl-1-piperidinyl)methyl]-8-chinolinol [German] [ACD/IUPAC Name]
5-Chloro-7-((4-methylpiperidin-1-yl)methyl)quinolin-8-ol
5-Chloro-7-(4-methyl-piperidin-1-ylmethyl)-quinolin-8-ol
5-Chloro-7-[(4-méthyl-1-pipéridinyl)méthyl]-8-quinoléinol [French] [ACD/IUPAC Name]
5-Chloro-7-[(4-methyl-1-piperidinyl)methyl]-8-quinolinol [ACD/IUPAC Name]
8-Quinolinol, 5-chloro-7-[(4-methyl-1-piperidinyl)methyl]- [ACD/Index Name]
5-chloro-7-[(4-methylpiperidin-1-ium-1-yl)methyl]quinolin-8-olate
5-Chloro-7-[(4-methylpiperidin-1-yl)methyl]quinolin-8-ol
5-chloro-7-[(4-methylpiperidyl)methyl]quinolin-8-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01849442 [DBID]
TimTec1_000644 [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: 432.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.5±3.0 kJ/mol
    Flash Point: 215.4±27.3 °C
    Index of Refraction: 1.631
    Molar Refractivity: 83.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.05
    ACD/LogD (pH 5.5): 1.18
    ACD/BCF (pH 5.5): 1.08
    ACD/KOC (pH 5.5): 6.46
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 29.13
    ACD/KOC (pH 7.4): 174.71
    Polar Surface Area: 36 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 53.5±3.0 dyne/cm
    Molar Volume: 233.5±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-008  (Modified Grain method)
    Subcooled liquid VP: 6.49E-007 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):  283.3
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.868 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 :   3.98E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.539E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -11.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3372
   Biowin2 (Non-Linear Model)     :   0.0115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1515  (months      )
   Biowin4 (Primary Survey Model) :   3.0145  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0985
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4696
 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):  8.65E-005 Pa (6.49E-007 mm Hg)
  Log Koa (Koawin est  ): 15.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0347 
       Octanol/air (Koa) model:  1.04E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.556 
       Mackay model           :  0.735 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.4994 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.961 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.645 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.403E+005
      Log Koc:  5.381 

 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 = 2.256 (BCF = 180.3)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.509E+010  hours   (1.045E+009 days)
    Half-Life from Model Lake : 2.737E+011  hours   (1.14E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       4.93e-007       1.92         1000       
   Water     8.69            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.76            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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