ChemSpider 2D Image | [2-(3-Chlorophenyl)-4-quinolinyl](3,5-dimethyl-1-piperidinyl)methanone | C23H23ClN2O

[2-(3-Chlorophenyl)-4-quinolinyl](3,5-dimethyl-1-piperidinyl)methanone

  • Molecular FormulaC23H23ClN2O
  • Average mass378.895 Da
  • Monoisotopic mass378.149902 Da
  • ChemSpider ID12593843

More details:

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

[2-(3-Chlorophényl)-4-quinoléinyl](3,5-diméthyl-1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
[2-(3-Chlorophenyl)-4-quinolinyl](3,5-dimethyl-1-piperidinyl)methanone [ACD/IUPAC Name]
[2-(3-Chlorphenyl)-4-chinolinyl](3,5-dimethyl-1-piperidinyl)methanon [German] [ACD/IUPAC Name]
Methanone, [2-(3-chlorophenyl)-4-quinolinyl](3,5-dimethyl-1-piperidinyl)- [ACD/Index Name]
[2-(3-chlorophenyl)quinolin-4-yl](3,5-dimethylpiperidin-1-yl)methanone
[2-(3-chlorophenyl)quinolin-4-yl]-(3,5-dimethylpiperidin-1-yl)methanone
[2-(3-Chloro-phenyl)-quinolin-4-yl]-(3,5-dimethyl-piperidin-1-yl)-methanone
2-(3-chlorophenyl)-4-[(3,5-dimethyl-1-piperidinyl)carbonyl]quinoline
3,5-dimethylpiperidyl 2-(3-chlorophenyl)(4-quinolyl) ketone
MFCD04057250

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 563.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 294.5±28.7 °C
    Index of Refraction: 1.613
    Molar Refractivity: 111.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.90
    ACD/LogD (pH 5.5): 4.96
    ACD/BCF (pH 5.5): 3478.40
    ACD/KOC (pH 5.5): 11878.87
    ACD/LogD (pH 7.4): 4.97
    ACD/BCF (pH 7.4): 3527.10
    ACD/KOC (pH 7.4): 12045.18
    Polar Surface Area: 33 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 46.2±3.0 dyne/cm
    Molar Volume: 319.1±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-011  (Modified Grain method)
    Subcooled liquid VP: 5.01E-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):  0.08589
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3024 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.026E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -11.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.719
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5949
   Biowin2 (Non-Linear Model)     :   0.1550
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1010  (months      )
   Biowin4 (Primary Survey Model) :   3.3412  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1234
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4332
 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):  6.68E-007 Pa (5.01E-009 mm Hg)
  Log Koa (Koawin est  ): 16.719
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.49 
       Octanol/air (Koa) model:  1.29E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.8753 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.140 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.235E+006
      Log Koc:  6.092 

 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 = 3.522 (BCF = 3324)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.083E+009  hours   (3.368E+008 days)
    Half-Life from Model Lake : 8.818E+010  hours   (3.674E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       0.00012         6.28         1000       
   Water     4.14            1.44e+003    1000       
   Soil      61.8            2.88e+003    1000       
   Sediment  34.1            1.3e+004     0          
     Persistence Time: 4.25e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement