ChemSpider 2D Image | 6-Bromo-2-methyl-3-[(2-methyl-1-piperidinyl)methyl]-4-quinolinol | C17H21BrN2O

6-Bromo-2-methyl-3-[(2-methyl-1-piperidinyl)methyl]-4-quinolinol

  • Molecular FormulaC17H21BrN2O
  • Average mass349.265 Da
  • Monoisotopic mass348.083710 Da
  • ChemSpider ID12268695

More details:

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

4-Quinolinol, 6-bromo-2-methyl-3-[(2-methyl-1-piperidinyl)methyl]- [ACD/Index Name]
6-Brom-2-methyl-3-[(2-methyl-1-piperidinyl)methyl]-4-chinolinol [German] [ACD/IUPAC Name]
6-Bromo-2-méthyl-3-[(2-méthyl-1-pipéridinyl)méthyl]-4-quinoléinol [French] [ACD/IUPAC Name]
6-Bromo-2-methyl-3-[(2-methyl-1-piperidinyl)methyl]-4-quinolinol [ACD/IUPAC Name]
6-Bromo-2-methyl-3-[(2-methylpiperidin-1-yl)methyl]quinolin-4-ol
6-bromo-2-methyl-3-[(2-methylpiperidin-1-yl)methyl]-1H-quinolin-4-one
6-bromo-2-methyl-3-[(2-methylpiperidyl)methyl]quinolin-4-ol

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

Density: 1.4±0.1 g/cm3
Boiling Point: 454.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 228.6±27.3 °C
Index of Refraction: 1.634
Molar Refractivity: 90.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.75
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 1.44
ACD/KOC (pH 7.4): 6.83
Polar Surface Area: 36 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 254.0±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-009  (Modified Grain method)
    Subcooled liquid VP: 1.52E-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):  14.23
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.2341 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 :   2.36E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.063E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -12.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4361
   Biowin2 (Non-Linear Model)     :   0.0125
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0181  (months      )
   Biowin4 (Primary Survey Model) :   2.8735  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0786
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3436
 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):  2.03E-005 Pa (1.52E-007 mm Hg)
  Log Koa (Koawin est  ): 16.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.148 
       Octanol/air (Koa) model:  4.85E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.842 
       Mackay model           :  0.922 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.8531 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.779 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.882 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.973E+005
      Log Koc:  5.599 

 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 = 2.592 (BCF = 391)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.636E+010  hours   (1.932E+009 days)
    Half-Life from Model Lake : 5.058E+011  hours   (2.107E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       8.83e-007       1.56         1000       
   Water     8.09            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.77            1.3e+004     0          
     Persistence Time: 3e+003 hr

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