ChemSpider 2D Image | 8-Methoxy-2-methyl-3-(4-morpholinylmethyl)-4(1H)-quinolinone | C16H20N2O3

8-Methoxy-2-methyl-3-(4-morpholinylmethyl)-4(1H)-quinolinone

  • Molecular FormulaC16H20N2O3
  • Average mass288.342 Da
  • Monoisotopic mass288.147400 Da
  • ChemSpider ID773699

More details:






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

4(1H)-Quinolinone, 8-methoxy-2-methyl-3-(4-morpholinylmethyl)- [ACD/Index Name]
8-Methoxy-2-methyl-3-(4-morpholinylmethyl)-4(1H)-chinolinon [German] [ACD/IUPAC Name]
8-Méthoxy-2-méthyl-3-(4-morpholinylméthyl)-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
8-Methoxy-2-methyl-3-(4-morpholinylmethyl)-4(1H)-quinolinone [ACD/IUPAC Name]
8-methoxy-2-methyl-3-(morpholin-4-ylmethyl)quinolin-4(1H)-one
384797-60-8 [RN]
8-methoxy-2-methyl-3-(morpholin-4-ylmethyl)-1H-quinolin-4-one
8-Methoxy-2-methyl-3-morpholin-4-ylmethyl-1H-quinolin-4-one
AC1LHD41
AKOS005625587
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 437.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 218.4±28.7 °C
Index of Refraction: 1.562
Molar Refractivity: 79.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 35.30
ACD/KOC (pH 5.5): 350.89
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 80.83
ACD/KOC (pH 7.4): 803.55
Polar Surface Area: 51 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 244.2±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.28E-008  (Modified Grain method)
    Subcooled liquid VP: 2.64E-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):  1.16e+004
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45469 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 :   1.38E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.381E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -13.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0374
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0829  (months      )
   Biowin4 (Primary Survey Model) :   3.0805  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0800
   Biowin6 (MITI Non-Linear Model):   0.0173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8872
 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):  0.000352 Pa (2.64E-006 mm Hg)
  Log Koa (Koawin est  ): 14.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00852 
       Octanol/air (Koa) model:  84.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.235 
       Mackay model           :  0.405 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.2080 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 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): 0.32 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.64
      Log Koc:  1.619 

 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 = -0.548 (BCF = 0.2831)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.204E+011  hours   (3.002E+010 days)
    Half-Life from Model Lake : 7.859E+012  hours   (3.275E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.91e-008       0.929        1000       
   Water     38.8            1.44e+003    1000       
   Soil      61.1            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.38e+003 hr




                    

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