ChemSpider 2D Image | [4-(2-Ethoxyphenyl)-1-piperazinyl][2-(4-methoxyphenyl)-3-methyl-4-quinolinyl]methanone | C30H31N3O3

[4-(2-Ethoxyphenyl)-1-piperazinyl][2-(4-methoxyphenyl)-3-methyl-4-quinolinyl]methanone

  • Molecular FormulaC30H31N3O3
  • Average mass481.585 Da
  • Monoisotopic mass481.236542 Da
  • ChemSpider ID3512672

More details:

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

[4-(2-Ethoxyphenyl)-1-piperazinyl][2-(4-methoxyphenyl)-3-methyl-4-chinolinyl]methanon [German] [ACD/IUPAC Name]
[4-(2-Éthoxyphényl)-1-pipérazinyl][2-(4-méthoxyphényl)-3-méthyl-4-quinoléinyl]méthanone [French] [ACD/IUPAC Name]
[4-(2-Ethoxyphenyl)-1-piperazinyl][2-(4-methoxyphenyl)-3-methyl-4-quinolinyl]methanone [ACD/IUPAC Name]
Methanone, [4-(2-ethoxyphenyl)-1-piperazinyl][2-(4-methoxyphenyl)-3-methyl-4-quinolinyl]- [ACD/Index Name]
[4-(2-ethoxyphenyl)piperazin-1-yl][2-(4-methoxyphenyl)-3-methylquinolin-4-yl]methanone
[4-(2-Ethoxy-phenyl)-piperazin-1-yl]-[2-(4-methoxy-phenyl)-3-methyl-quinolin-4-yl]-methanone
4-(2-ethoxyphenyl)piperazinyl 2-(4-methoxyphenyl)-3-methyl(4-quinolyl) ketone
4-[4-(2-ETHOXYPHENYL)PIPERAZINE-1-CARBONYL]-2-(4-METHOXYPHENYL)-3-METHYLQUINOLINE
MFCD01344747

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

Density: 1.2±0.1 g/cm3
Boiling Point: 689.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.0±3.0 kJ/mol
Flash Point: 370.5±31.5 °C
Index of Refraction: 1.628
Molar Refractivity: 143.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2356.04
ACD/KOC (pH 5.5): 8931.71
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2441.79
ACD/KOC (pH 7.4): 9256.78
Polar Surface Area: 55 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 403.2±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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.86E-015  (Modified Grain method)
    Subcooled liquid VP: 3.47E-012 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):  0.0168
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.096347 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.833E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (KowWin est)
  Log Kaw used:  -16.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.386
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8416
   Biowin2 (Non-Linear Model)     :   0.8471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6348  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1560  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0191
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5808
 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):  4.63E-010 Pa (3.47E-012 mm Hg)
  Log Koa (Koawin est  ): 22.386
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48E+003 
       Octanol/air (Koa) model:  5.97E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.3909 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.667E+006
      Log Koc:  6.222 

 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 = 3.580 (BCF = 3806)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.52E+015  hours   (1.467E+014 days)
    Half-Life from Model Lake :  3.84E+016  hours   (1.6E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              88.99  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.24  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       2.29e-007       1.23         1000       
   Water     1.86            4.32e+003    1000       
   Soil      69.4            8.64e+003    1000       
   Sediment  28.7            3.89e+004    0          
     Persistence Time: 1.13e+004 hr

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