ChemSpider 2D Image | 2-Methyl-3-[(4-methyl-1-piperazinyl)methyl]-6-(4-morpholinyl)-4(1H)-quinolinone | C20H28N4O2

2-Methyl-3-[(4-methyl-1-piperazinyl)methyl]-6-(4-morpholinyl)-4(1H)-quinolinone

  • Molecular FormulaC20H28N4O2
  • Average mass356.462 Da
  • Monoisotopic mass356.221222 Da
  • ChemSpider ID1282080

More details:

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

2-Methyl-3-[(4-methyl-1-piperazinyl)methyl]-6-(4-morpholinyl)-4(1H)-chinolinon [German] [ACD/IUPAC Name]
2-Méthyl-3-[(4-méthyl-1-pipérazinyl)méthyl]-6-(4-morpholinyl)-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
2-Methyl-3-[(4-methyl-1-piperazinyl)methyl]-6-(4-morpholinyl)-4(1H)-quinolinone [ACD/IUPAC Name]
4(1H)-Quinolinone, 2-methyl-3-[(4-methyl-1-piperazinyl)methyl]-6-(4-morpholinyl)- [ACD/Index Name]
2-methyl-3-[(4-methyl-1-piperazinyl)methyl]-6-(4-morpholinyl)-4-quinolinol
2-METHYL-3-[(4-METHYLPIPERAZIN-1-YL)METHYL]-6-(MORPHOLIN-4-YL)QUINOLIN-4-OL
2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-6-morpholin-4-yl-1H-quinolin-4-one
2-methyl-3-[(4-methylpiperazinyl)methyl]-6-morpholin-4-ylquinolin-4-ol
786665-48-3 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 544.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 283.3±30.1 °C
Index of Refraction: 1.580
Molar Refractivity: 101.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): -0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.39
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 5.92
ACD/KOC (pH 7.4): 90.00
Polar Surface Area: 48 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 303.6±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) =  -1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.49E-010  (Modified Grain method)
    Subcooled liquid VP: 6.19E-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):  4.541e+005
       log Kow used: -1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   9.05E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.736E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.05  (KowWin est)
  Log Kaw used:  -18.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2246
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6403  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4808  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2237
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.1742
 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):  8.25E-006 Pa (6.19E-008 mm Hg)
  Log Koa (Koawin est  ): 17.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.363 
       Octanol/air (Koa) model:  5.92E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 510.7969 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.077 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.378750 E-17 cm3/molecule-sec
      Half-Life =     0.137 Days (at 7E11 mol/cm3)
      Half-Life =      3.283 Hrs
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1719
      Log Koc:  3.235 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.05 (estimated)

 Volatilization from Water:
    Henry LC:  9.05E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.221E+017  hours   (5.089E+015 days)
    Half-Life from Model Lake : 1.332E+018  hours   (5.552E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.67e-012       0.436        1000       
   Water     53.9            4.32e+003    1000       
   Soil      46              8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr

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