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

Molecular FormulaC₂₄H₃₀N₂O₂
Average mass378.507 Da
Monoisotopic mass378.230713 Da
ChemSpider ID2140252

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Names and Synonyms
Database ID(s)

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

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

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

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

2-(morpholin-4-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-morpholinyl)- [ACD/Index Name]

2,2,4-trimethyl-1-(4-morpholinylacetyl)-4-phenyl-1,2,3,4-tetrahydroquinoline

2,2,4-trimethyl-1-(morpholin-4-ylacetyl)-4-phenyl-1,2,3,4-tetrahydroquinoline

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

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

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

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

AK-968/12117061 [DBID]

BAS 00801996 [DBID]

BIM-0029318.P001 [DBID]

CBMicro_029309 [DBID]

CDS1_002948 [DBID]

ChemDiv1_022724 [DBID]

DivK1c_003988 [DBID]

EU-0040048 [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:	1.1±0.1 g/cm³
Boiling Point:	541.5±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization:	81.9±3.0 kJ/mol
Flash Point:	281.3±30.1 °C
Index of Refraction:	1.560
Molar Refractivity:	111.2±0.3 cm³
#H bond acceptors:	4
#H bond donors:	0
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	1

ACD/LogP:	5.09
ACD/LogD (pH 5.5):	4.12
ACD/BCF (pH 5.5):	763.78
ACD/KOC (pH 5.5):	3839.66
ACD/LogD (pH 7.4):	4.19
ACD/BCF (pH 7.4):	902.89
ACD/KOC (pH 7.4):	4538.95
Polar Surface Area:	33 Å²
Polarizability:	44.1±0.5 10^-24cm³
Surface Tension:	40.5±3.0 dyne/cm
Molar Volume:	344.2±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.14E-010  (Modified Grain method)
    Subcooled liquid VP: 5.26E-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):  4.136
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.169 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.394E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -10.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0149
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6428  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9073  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0122
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1858
 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):  7.01E-006 Pa (5.26E-008 mm Hg)
  Log Koa (Koawin est  ): 13.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.428 
       Octanol/air (Koa) model:  18.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.4400 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.762 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.558E+004
      Log Koc:  4.408 

 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 = 2.007 (BCF = 101.5)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.085E+009  hours   (4.52E+007 days)
    Half-Life from Model Lake : 1.183E+010  hours   (4.931E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       4.51e-005       1.52         1000       
   Water     4.77            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.549           3.89e+004    0          
     Persistence Time: 7.59e+003 hr

Click to predict properties on the Chemicalize site

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

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