2-(4-Methyl-1-piperidinyl)-1-(2,2,4-trimethyl-4-phenyl-3,4-dihydro-1(2H)-quinolinyl)ethanone

Molecular FormulaC₂₆H₃₄N₂O
Average mass390.561 Da
Monoisotopic mass390.267120 Da
ChemSpider ID2165327

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Names and Synonyms
Database ID(s)

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

2-(4-Methyl-1-piperidinyl)-1-(2,2,4-trimethyl-4-phenyl-3,4-dihydro-1(2H)-chinolinyl)ethanon [German] [ACD/IUPAC Name]

2-(4-Méthyl-1-pipéridinyl)-1-(2,2,4-triméthyl-4-phényl-3,4-dihydro-1(2H)-quinoléinyl)éthanone [French] [ACD/IUPAC Name]

2-(4-Methyl-1-piperidinyl)-1-(2,2,4-trimethyl-4-phenyl-3,4-dihydro-1(2H)-quinolinyl)ethanone [ACD/IUPAC Name]

2-(4-methylpiperidin-1-yl)-1-(2,2,4-trimethyl-4-phenyl-3,4-dihydroquinolin-1(2H)-yl)ethanone

Ethanone, 1-(3,4-dihydro-2,2,4-trimethyl-4-phenyl-1(2H)-quinolinyl)-2-(4-methyl-1-piperidinyl)- [ACD/Index Name]

2-(4-Methyl-piperidin-1-yl)-1-(2,2,4-trimethyl-4-phenyl-3,4-dihydro-2H-quinolin-1-yl)-ethanone

2-(4-methylpiperidin-1-yl)-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone

2-(4-methylpiperidin-1-yl)-1-[(4S)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethanone

2-(4-methylpiperidyl)-1-(2,2,4-trimethyl-4-phenyl(1,2,3,4-tetrahydroquinolyl))ethan-1-one

2,2,4-trimethyl-1-[(4-methyl-1-piperidinyl)acetyl]-4-phenyl-1,2,3,4-tetrahydroquinoline

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

AJ-292/14827012 [DBID]

BAS 02232589 [DBID]

ChemDiv1_023414 [DBID]

EU-0007391 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.0±0.1 g/cm³
Boiling Point:	537.9±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization:	81.5±3.0 kJ/mol
Flash Point:	216.0±22.5 °C
Index of Refraction:	1.550
Molar Refractivity:	118.9±0.3 cm³
#H bond acceptors:	3
#H bond donors:	0
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	1

ACD/LogP:	6.90
ACD/LogD (pH 5.5):	4.22
ACD/BCF (pH 5.5):	372.21
ACD/KOC (pH 5.5):	802.25
ACD/LogD (pH 7.4):	5.69
ACD/BCF (pH 7.4):	11047.44
ACD/KOC (pH 7.4):	23811.50
Polar Surface Area:	24 Å²
Polarizability:	47.1±0.5 10^-24cm³
Surface Tension:	37.9±3.0 dyne/cm
Molar Volume:	373.1±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) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28E-010  (Modified Grain method)
    Subcooled liquid VP: 3.91E-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):  0.04935
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52822 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.457E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -8.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3267
   Biowin2 (Non-Linear Model)     :   0.0237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6248  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8997  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0367
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9687
 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):  5.21E-006 Pa (3.91E-008 mm Hg)
  Log Koa (Koawin est  ): 13.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.575 
       Octanol/air (Koa) model:  13.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.9174 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.061 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.613E+005
      Log Koc:  5.882 

 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 = 3.674 (BCF = 4720)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.536E+006  hours   (2.307E+005 days)
    Half-Life from Model Lake :  6.04E+007  hours   (2.516E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.41  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       0.00462         2.12         1000       
   Water     1.88            4.32e+003    1000       
   Soil      62              8.64e+003    1000       
   Sediment  36.1            3.89e+004    0          
     Persistence Time: 9.93e+003 hr

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2-(4-Methyl-1-piperidinyl)-1-(2,2,4-trimethyl-4-phenyl-3,4-dihydro-1(2H)-quinolinyl)ethanone

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