ChemSpider 2D Image | 1-Ethyl-4-{[2-methyl-6-(4-morpholinyl)-4-oxo-1,4-dihydro-3-quinolinyl]methyl}piperazinediium | C21H32N4O2

1-Ethyl-4-{[2-methyl-6-(4-morpholinyl)-4-oxo-1,4-dihydro-3-quinolinyl]methyl}piperazinediium

  • Molecular FormulaC21H32N4O2
  • Average mass372.503 Da
  • Monoisotopic mass372.251434 Da
  • ChemSpider ID3301801

  • Charge - Charge

More details:

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

1-Ethyl-4-{[2-methyl-6-(4-morpholinyl)-4-oxo-1,4-dihydro-3-chinolinyl]methyl}piperazindiium [German] [ACD/IUPAC Name]
1-Éthyl-4-{[2-méthyl-6-(4-morpholinyl)-4-oxo-1,4-dihydro-3-quinoléinyl]méthyl}pipérazinediium [French] [ACD/IUPAC Name]
1-Ethyl-4-{[2-methyl-6-(4-morpholinyl)-4-oxo-1,4-dihydro-3-quinolinyl]methyl}piperazinediium [ACD/IUPAC Name]
Piperazinium, 1-[[1,4-dihydro-2-methyl-6-(4-morpholinyl)-4-oxo-3-quinolinyl]methyl]-4-ethyl- [ACD/Index Name]

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

ZINC01788867 [DBID]

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

Density:
Boiling Point: 554.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 289.1±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): -0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.50
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 7.99
ACD/KOC (pH 7.4): 102.85
Polar Surface Area: 50 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-010  (Modified Grain method)
    Subcooled liquid VP: 2.44E-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):  2679
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4177e+005 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 :   1.42E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.385E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -17.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6189
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4499  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3089  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4009
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.6690
 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):  3.25E-006 Pa (2.44E-008 mm Hg)
  Log Koa (Koawin est  ): 18.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.922 
       Octanol/air (Koa) model:  1.22E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 391.5353 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.669 Min
   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): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1621
      Log Koc:  3.210 

 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 = -0.415 (BCF = 0.3845)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.936E+015  hours   (3.307E+014 days)
    Half-Life from Model Lake : 8.658E+016  hours   (3.607E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       4.98e-011       0.557        1000       
   Water     38.3            4.32e+003    1000       
   Soil      61.6            8.64e+003    1000       
   Sediment  0.0981          3.89e+004    0          
     Persistence Time: 2.02e+003 hr

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