1-(6-Chloro-2-oxo-4-phenyl-1,2-dihydro-3-quinolinyl)-N-cyclohexyl-3-piperidinecarboxamide

Molecular FormulaC₂₇H₃₀ClN₃O₂
Average mass463.999 Da
Monoisotopic mass463.202667 Da
ChemSpider ID4058296

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Names and Synonyms

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

1-(6-Chlor-2-oxo-4-phenyl-1,2-dihydro-3-chinolinyl)-N-cyclohexyl-3-piperidincarboxamid [German] [ACD/IUPAC Name]

1-(6-Chloro-2-oxo-4-phényl-1,2-dihydro-3-quinoléinyl)-N-cyclohexyl-3-pipéridinecarboxamide [French] [ACD/IUPAC Name]

1-(6-Chloro-2-oxo-4-phenyl-1,2-dihydro-3-quinolinyl)-N-cyclohexyl-3-piperidinecarboxamide [ACD/IUPAC Name]

3-Piperidinecarboxamide, 1-(6-chloro-1,2-dihydro-2-oxo-4-phenyl-3-quinolinyl)-N-cyclohexyl- [ACD/Index Name]

1-(6-chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)-N-cyclohexylpiperidine-3-carboxamide

1-(6-Chloro-2-oxo-4-phenyl-1,2-dihydro-quinolin-3-yl)-piperidine-3-carboxylic acid cyclohexylamide

1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N-cyclohexylpiperidine-3-carboxamide

885893-92-5 [RN]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.3±0.1 g/cm³
Boiling Point:	716.1±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization:	104.7±3.0 kJ/mol
Flash Point:	386.9±32.9 °C
Index of Refraction:	1.650
Molar Refractivity:	130.4±0.4 cm³
#H bond acceptors:	5
#H bond donors:	2
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	1

ACD/LogP:	5.47
ACD/LogD (pH 5.5):	4.66
ACD/BCF (pH 5.5):	2033.67
ACD/KOC (pH 5.5):	8121.12
ACD/LogD (pH 7.4):	4.65
ACD/BCF (pH 7.4):	2023.47
ACD/KOC (pH 7.4):	8080.38
Polar Surface Area:	61 Å²
Polarizability:	51.7±0.5 10^-24cm³
Surface Tension:	59.7±5.0 dyne/cm
Molar Volume:	357.8±5.0 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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  687.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-016  (Modified Grain method)
    Subcooled liquid VP: 3.51E-013 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):  0.04128
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.075 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.378E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -12.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7584
   Biowin2 (Non-Linear Model)     :   0.3836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6594  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2054  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2367
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8699
 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):  4.68E-011 Pa (3.51E-013 mm Hg)
  Log Koa (Koawin est  ): 17.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.41E+004 
       Octanol/air (Koa) model:  1.71E+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 = 206.4976 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.835831 E-17 cm3/molecule-sec
      Half-Life =     0.117 Days (at 7E11 mol/cm3)
      Half-Life =      2.796 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    :  1.058E+006
      Log Koc:  6.024 

 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 = 3.329 (BCF = 2134)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.109E+011  hours   (8.787E+009 days)
    Half-Life from Model Lake : 2.301E+012  hours   (9.586E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              83.77  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.05  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       0.00548         0.861        1000       
   Water     3.49            4.32e+003    1000       
   Soil      68.7            8.64e+003    1000       
   Sediment  27.8            3.89e+004    0          
     Persistence Time: 6.63e+003 hr

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1-(6-Chloro-2-oxo-4-phenyl-1,2-dihydro-3-quinolinyl)-N-cyclohexyl-3-piperidinecarboxamide

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