ChemSpider 2D Image | [2-(2,5-Dimethylphenyl)-4-quinolinyl][4-(2-methoxyphenyl)-1-piperazinyl]methanone | C29H29N3O2

[2-(2,5-Dimethylphenyl)-4-quinolinyl][4-(2-methoxyphenyl)-1-piperazinyl]methanone

  • Molecular FormulaC29H29N3O2
  • Average mass451.560 Da
  • Monoisotopic mass451.225983 Da
  • ChemSpider ID879247

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

[2-(2,5-Dimethylphenyl)-4-chinolinyl][4-(2-methoxyphenyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
[2-(2,5-Diméthylphényl)-4-quinoléinyl][4-(2-méthoxyphényl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
[2-(2,5-Dimethylphenyl)-4-quinolinyl][4-(2-methoxyphenyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
Methanone, [2-(2,5-dimethylphenyl)-4-quinolinyl][4-(2-methoxyphenyl)-1-piperazinyl]- [ACD/Index Name]
[2-(2,5-dimethylphenyl)quinolin-4-yl][4-(2-methoxyphenyl)piperazin-1-yl]methanone
[2-(2,5-dimethylphenyl)quinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
[2-(2,5-Dimethyl-phenyl)-quinolin-4-yl]-[4-(2-methoxy-phenyl)-piperazin-1-yl]-methanone
2-(2,5-dimethylphenyl)(4-quinolyl) 4-(2-methoxyphenyl)piperazinyl ketone
2-(4-{[2-(2,5-dimethylphenyl)-4-quinolinyl]carbonyl}-1-piperazinyl)phenyl methyl ether
438532-42-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15360983 [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: 653.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.3±3.0 kJ/mol
    Flash Point: 348.9±31.5 °C
    Index of Refraction: 1.640
    Molar Refractivity: 136.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 4.82
    ACD/BCF (pH 5.5): 2693.29
    ACD/KOC (pH 5.5): 9841.14
    ACD/LogD (pH 7.4): 4.83
    ACD/BCF (pH 7.4): 2779.68
    ACD/KOC (pH 7.4): 10156.79
    Polar Surface Area: 46 Å2
    Polarizability: 54.1±0.5 10-24cm3
    Surface Tension: 51.2±3.0 dyne/cm
    Molar Volume: 379.0±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-014  (Modified Grain method)
    Subcooled liquid VP: 1.46E-011 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):  0.02735
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19721 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.105E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -15.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7787
   Biowin2 (Non-Linear Model)     :   0.6147
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6844  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0537  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1334
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0770
 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):  1.95E-009 Pa (1.46E-011 mm Hg)
  Log Koa (Koawin est  ): 21.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E+003 
       Octanol/air (Koa) model:  3.95E+008 
   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 = 192.5117 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.667 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    :  2.015E+006
      Log Koc:  6.304 

 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 = 3.561 (BCF = 3643)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.421E+014  hours   (1.009E+013 days)
    Half-Life from Model Lake : 2.641E+015  hours   (1.1E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       7.24e-007       1.33         1000       
   Water     1.91            4.32e+003    1000       
   Soil      70.2            8.64e+003    1000       
   Sediment  27.9            3.89e+004    0          
     Persistence Time: 1.12e+004 hr

    Click to predict properties on the Chemicalize site


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