ChemSpider 2D Image | [2-(3,4-Dimethoxyphenyl)-4-quinolinyl](4-methyl-1-piperazinyl)methanone | C23H25N3O3

[2-(3,4-Dimethoxyphenyl)-4-quinolinyl](4-methyl-1-piperazinyl)methanone

  • Molecular FormulaC23H25N3O3
  • Average mass391.463 Da
  • Monoisotopic mass391.189606 Da
  • ChemSpider ID2137852

More details:

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

[2-(3,4-Dimethoxyphenyl)-4-chinolinyl](4-methyl-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
[2-(3,4-Diméthoxyphényl)-4-quinoléinyl](4-méthyl-1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
[2-(3,4-Dimethoxyphenyl)-4-quinolinyl](4-methyl-1-piperazinyl)methanone [ACD/IUPAC Name]
Methanone, [2-(3,4-dimethoxyphenyl)-4-quinolinyl](4-methyl-1-piperazinyl)- [ACD/Index Name]
[2-(3,4-dimethoxyphenyl)quinolin-4-yl](4-methylpiperazin-1-yl)methanone
[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-(4-methylpiperazin-1-yl)methanone
[2-(3,4-Dimethoxy-phenyl)-quinolin-4-yl]-(4-methyl-piperazin-1-yl)-methanone
2-(3,4-dimethoxyphenyl)(4-quinolyl) 4-methylpiperazinyl ketone
2-(3,4-dimethoxyphenyl)-4-[(4-methyl-1-piperazinyl)carbonyl]quinoline
419558-65-9 [RN]
More...

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

BIM-0028267.P001 [DBID]
CBMicro_028410 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 577.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.5±3.0 kJ/mol
    Flash Point: 303.1±30.1 °C
    Index of Refraction: 1.615
    Molar Refractivity: 113.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.75
    ACD/LogD (pH 5.5): 1.01
    ACD/BCF (pH 5.5): 1.91
    ACD/KOC (pH 5.5): 27.68
    ACD/LogD (pH 7.4): 2.01
    ACD/BCF (pH 7.4): 19.25
    ACD/KOC (pH 7.4): 279.27
    Polar Surface Area: 55 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 48.8±3.0 dyne/cm
    Molar Volume: 326.2±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-012  (Modified Grain method)
    Subcooled liquid VP: 1.1E-009 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):  87.15
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  349.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.239E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -17.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.233
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8299
   Biowin2 (Non-Linear Model)     :   0.9179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9088  (months      )
   Biowin4 (Primary Survey Model) :   3.3546  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1256
   Biowin6 (MITI Non-Linear Model):   0.0160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9328
 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):  1.47E-007 Pa (1.1E-009 mm Hg)
  Log Koa (Koawin est  ): 19.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.5 
       Octanol/air (Koa) model:  4.2E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.0375 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.828 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.032E+005
      Log Koc:  5.014 

 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 = 0.741 (BCF = 5.512)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.093E+016  hours   (4.554E+014 days)
    Half-Life from Model Lake : 1.192E+017  hours   (4.967E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       1.04e-009       1.66         1000       
   Water     26.1            1.44e+003    1000       
   Soil      73.8            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement