ChemSpider 2D Image | 2,7,8-Trimethyl-3-[(4-methylpiperidin-1-yl)methyl]quinolin-4-ol | C19H26N2O

2,7,8-Trimethyl-3-[(4-methylpiperidin-1-yl)methyl]quinolin-4-ol

  • Molecular FormulaC19H26N2O
  • Average mass298.422 Da
  • Monoisotopic mass298.204498 Da
  • ChemSpider ID618842

More details:






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

2,7,8-Trimethyl-3-[(4-methyl-1-piperidinyl)methyl]-4(1H)-chinolinon [German] [ACD/IUPAC Name]
2,7,8-Triméthyl-3-[(4-méthyl-1-pipéridinyl)méthyl]-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
2,7,8-Trimethyl-3-[(4-methyl-1-piperidinyl)methyl]-4(1H)-quinolinone [ACD/IUPAC Name]
2,7,8-Trimethyl-3-[(4-methylpiperidin-1-yl)methyl]quinolin-4-ol
4(1H)-Quinolinone, 2,7,8-trimethyl-3-[(4-methyl-1-piperidinyl)methyl]- [ACD/Index Name]
4-quinolinol, 2,7,8-trimethyl-3-[(4-methyl-1-piperidinyl)methyl]-
2,7,8-trimethyl-3-[(4-methyl-1-piperidinyl)methyl]-4-quinolinol
2,7,8-trimethyl-3-[(4-methylpiperidin-1-yl)methyl]-1H-quinolin-4-one
2,7,8-trimethyl-3-[(4-methylpiperidyl)methyl]quinolin-4-ol
433956-25-3 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 431.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 214.5±28.7 °C
Index of Refraction: 1.551
Molar Refractivity: 89.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 7.68
ACD/KOC (pH 5.5): 24.79
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 317.68
ACD/KOC (pH 7.4): 1025.24
Polar Surface Area: 32 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 281.7±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.28E-008  (Modified Grain method)
    Subcooled liquid VP: 2.03E-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):  19.55
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.823 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.66E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.061E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -9.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2826
   Biowin2 (Non-Linear Model)     :   0.0094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9777  (months      )
   Biowin4 (Primary Survey Model) :   2.8615  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0595
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4166
 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):  0.000271 Pa (2.03E-006 mm Hg)
  Log Koa (Koawin est  ): 14.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0111 
       Octanol/air (Koa) model:  31.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.286 
       Mackay model           :  0.47 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.9364 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.514 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.378 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4662
      Log Koc:  3.669 

 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 = 1.900 (BCF = 79.4)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.66E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.787E+008  hours   (7.446E+006 days)
    Half-Life from Model Lake : 1.949E+009  hours   (8.123E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       3.82e-005       0.805        1000       
   Water     7.75            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  7.13            1.3e+004     0          
     Persistence Time: 3.08e+003 hr




                    

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