ChemSpider 2D Image | 8-chloro-2-methyl-3-(piperidin-1-ylmethyl)quinolin-4-ol | C16H19ClN2O

8-chloro-2-methyl-3-(piperidin-1-ylmethyl)quinolin-4-ol

  • Molecular FormulaC16H19ClN2O
  • Average mass290.788 Da
  • Monoisotopic mass290.118591 Da
  • ChemSpider ID619729

More details:






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

4(1H)-Quinolinone, 8-chloro-2-methyl-3-(1-piperidinylmethyl)- [ACD/Index Name]
4-quinolinol, 8-chloro-2-methyl-3-(1-piperidinylmethyl)-
8-Chlor-2-methyl-3-(1-piperidinylmethyl)-4(1H)-chinolinon [German] [ACD/IUPAC Name]
8-Chloro-2-méthyl-3-(1-pipéridinylméthyl)-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
8-Chloro-2-methyl-3-(1-piperidinylmethyl)-4(1H)-quinolinone [ACD/IUPAC Name]
8-chloro-2-methyl-3-(piperidin-1-ylmethyl)quinolin-4-ol
307528-74-1 [RN]
8-chloro-2-methyl-3-(1-piperidinylmethyl)-4-quinolinol
8-chloro-2-methyl-3-(piperidin-1-ylmethyl)-1H-quinolin-4-one
8-chloro-2-methyl-3-(piperidylmethyl)quinolin-4-ol

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

EU-0073762 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 412.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.5±3.0 kJ/mol
Flash Point: 203.4±28.7 °C
Index of Refraction: 1.581
Molar Refractivity: 80.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 3.86
ACD/KOC (pH 5.5): 15.97
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 176.12
ACD/KOC (pH 7.4): 729.57
Polar Surface Area: 32 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 241.2±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-007  (Modified Grain method)
    Subcooled liquid VP: 5.75E-006 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):  1410
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8076 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.102E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -9.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4531
   Biowin2 (Non-Linear Model)     :   0.0106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1305  (months      )
   Biowin4 (Primary Survey Model) :   3.0606  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0813
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3422
 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):  0.000767 Pa (5.75E-006 mm Hg)
  Log Koa (Koawin est  ): 12.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00391 
       Octanol/air (Koa) model:  0.403 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.124 
       Mackay model           :  0.238 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.3591 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.740 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.684580 E-17 cm3/molecule-sec
      Half-Life =     0.149 Days (at 7E11 mol/cm3)
      Half-Life =      3.579 Hrs
   Fraction sorbed to airborne particulates (phi): 0.181 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4749
      Log Koc:  3.677 

 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 = 1.104 (BCF = 12.72)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.063E+008  hours   (1.276E+007 days)
    Half-Life from Model Lake : 3.341E+009  hours   (1.392E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       2.36e-005       1.05         1000       
   Water     16.8            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.22e+003 hr




                    

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