ChemSpider 2D Image | 6-Chloro-3-{3-[(4-methyl-1-piperidinyl)carbonyl]-1-piperidinyl}-4-phenyl-2(1H)-quinolinone | C27H30ClN3O2

6-Chloro-3-{3-[(4-methyl-1-piperidinyl)carbonyl]-1-piperidinyl}-4-phenyl-2(1H)-quinolinone

  • Molecular FormulaC27H30ClN3O2
  • Average mass463.999 Da
  • Monoisotopic mass463.202667 Da
  • ChemSpider ID12266912

More details:

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

2(1H)-Quinolinone, 6-chloro-3-[3-[(4-methyl-1-piperidinyl)carbonyl]-1-piperidinyl]-4-phenyl- [ACD/Index Name]
6-Chlor-3-{3-[(4-methyl-1-piperidinyl)carbonyl]-1-piperidinyl}-4-phenyl-2(1H)-chinolinon [German] [ACD/IUPAC Name]
6-Chloro-3-{3-[(4-méthyl-1-pipéridinyl)carbonyl]-1-pipéridinyl}-4-phényl-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
6-Chloro-3-{3-[(4-methyl-1-piperidinyl)carbonyl]-1-piperidinyl}-4-phenyl-2(1H)-quinolinone [ACD/IUPAC Name]
6-chloro-4-phenyl-3-[3-((4-methylpiperidin-1-yl)carbonyl)piperidin-1-yl]quinolin-2(1H)-one
6-Chloro-3-[3-(4-methyl-piperidine-1-carbonyl)-piperidin-1-yl]-4-phenyl-1H-quinolin-2-one
6-chloro-3-{3-[(4-methylpiperidin-1-yl)carbonyl]piperidin-1-yl}-4-phenylquinolin-2(1H)-one
piperidine, 1-[[1-(6-chloro-1,2-dihydro-2-oxo-4-phenyl-3-quinolinyl)-3-piperidinyl]carbonyl]-4-methyl-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 681.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.0±3.0 kJ/mol
Flash Point: 365.9±31.5 °C
Index of Refraction: 1.616
Molar Refractivity: 129.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2286.07
ACD/KOC (pH 5.5): 8830.02
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2275.20
ACD/KOC (pH 7.4): 8788.05
Polar Surface Area: 53 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 370.2±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.32E-015  (Modified Grain method)
    Subcooled liquid VP: 3.15E-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):  0.1208
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.201 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.44E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.183E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -13.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6874
   Biowin2 (Non-Linear Model)     :   0.3459
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6260  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1407  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2448
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2828
 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):  4.2E-010 Pa (3.15E-012 mm Hg)
  Log Koa (Koawin est  ): 18.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.14E+003 
       Octanol/air (Koa) model:  3.95E+005 
   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 = 185.6464 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.691 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   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    :  1.302E+006
      Log Koc:  6.115 

 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 = 2.909 (BCF = 810.4)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  7.44E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.695E+012  hours   (7.063E+010 days)
    Half-Life from Model Lake : 1.849E+013  hours   (7.705E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       0.000591        0.61         1000       
   Water     3.56            4.32e+003    1000       
   Soil      87.9            8.64e+003    1000       
   Sediment  8.52            3.89e+004    0          
     Persistence Time: 8.21e+003 hr

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