ChemSpider 2D Image | 2-Methyl-3-(4-morpholinylcarbonyl)-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-5(1H)-quinolinone | C22H23F3N2O3

2-Methyl-3-(4-morpholinylcarbonyl)-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-5(1H)-quinolinone

  • Molecular FormulaC22H23F3N2O3
  • Average mass420.425 Da
  • Monoisotopic mass420.166077 Da
  • ChemSpider ID2216327

More details:

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

2-Methyl-3-(4-morpholinylcarbonyl)-4-[4-(trifluormethyl)phenyl]-4,6,7,8-tetrahydro-5(1H)-chinolinon [German] [ACD/IUPAC Name]
2-Méthyl-3-(4-morpholinylcarbonyl)-4-[4-(trifluorométhyl)phényl]-4,6,7,8-tétrahydro-5(1H)-quinoléinone [French] [ACD/IUPAC Name]
2-Methyl-3-(4-morpholinylcarbonyl)-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-5(1H)-quinolinone [ACD/IUPAC Name]
5(1H)-Quinolinone, 4,6,7,8-tetrahydro-2-methyl-3-(4-morpholinylcarbonyl)-4-[4-(trifluoromethyl)phenyl]- [ACD/Index Name]
2-methyl-3-(morpholin-4-ylcarbonyl)-4-[4-(trifluoromethyl)phenyl]-1,4,6,7,8-pentahydroquinolin-5-one
2-methyl-3-(morpholin-4-ylcarbonyl)-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinolin-5(1H)-one
2-Methyl-3-(morpholine-4-carbonyl)-4-(4-trifluoromethyl-phenyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
2-methyl-3-(morpholine-4-carbonyl)-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinolin-5-one
423137-46-6 [RN]
morpholine, 4-[[1,4,5,6,7,8-hexahydro-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-3-quinolinyl]carbonyl]-

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

BAS 09588809 [DBID]
TimTec1_008049 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 596.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.9±3.0 kJ/mol
    Flash Point: 314.5±30.1 °C
    Index of Refraction: 1.581
    Molar Refractivity: 103.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.23
    ACD/LogD (pH 5.5): 2.51
    ACD/BCF (pH 5.5): 47.26
    ACD/KOC (pH 5.5): 549.84
    ACD/LogD (pH 7.4): 2.51
    ACD/BCF (pH 7.4): 47.26
    ACD/KOC (pH 7.4): 549.85
    Polar Surface Area: 59 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 49.0±5.0 dyne/cm
    Molar Volume: 310.7±5.0 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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.16E-011  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  18.19
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  348.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.786E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -14.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1051
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6213  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1150  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0458
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5864
 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):  1.48E-006 Pa (1.11E-008 mm Hg)
  Log Koa (Koawin est  ): 17.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03 
       Octanol/air (Koa) model:  3.08E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.8181 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.966 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.46E+004
      Log Koc:  4.391 

 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 = 1.193 (BCF = 15.59)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  5.61E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.14E+013  hours   (8.916E+011 days)
    Half-Life from Model Lake : 2.334E+014  hours   (9.727E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       1.97e-008       0.948        1000       
   Water     12.9            4.32e+003    1000       
   Soil      87              8.64e+003    1000       
   Sediment  0.108           3.89e+004    0          
     Persistence Time: 4.55e+003 hr

    Click to predict properties on the Chemicalize site


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