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

Molecular FormulaC₂₅H₂₈ClN₃O₂
Average mass437.962 Da
Monoisotopic mass437.187012 Da
ChemSpider ID4058292

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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-isobutyl-3-piperidincarboxamid [German] [ACD/IUPAC Name]

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

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

1-(6-Chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)-N-isobutylpiperidine-3-carboxamide

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

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

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

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

885893-47-0 [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:	1.2±0.1 g/cm³
Boiling Point:	678.2±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization:	99.5±3.0 kJ/mol
Flash Point:	364.0±31.5 °C
Index of Refraction:	1.604
Molar Refractivity:	122.2±0.3 cm³
#H bond acceptors:	5
#H bond donors:	2
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	4.82
ACD/LogD (pH 5.5):	4.07
ACD/BCF (pH 5.5):	729.83
ACD/KOC (pH 5.5):	3899.85
ACD/LogD (pH 7.4):	4.07
ACD/BCF (pH 7.4):	726.17
ACD/KOC (pH 7.4):	3880.30
Polar Surface Area:	61 Å²
Polarizability:	48.4±0.5 10^-24cm³
Surface Tension:	49.8±3.0 dyne/cm
Molar Volume:	355.3±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-015  (Modified Grain method)
    Subcooled liquid VP: 3.06E-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):  0.3334
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  228.26 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 :   7.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.190E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -12.502  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7708
   Biowin2 (Non-Linear Model)     :   0.4739
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7169  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2430  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2707
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6083
 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):  4.08E-010 Pa (3.06E-012 mm Hg)
  Log Koa (Koawin est  ): 16.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.35E+003 
       Octanol/air (Koa) model:  1.79E+004 
   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 = 194.8297 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.659 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    :  1.272E+006
      Log Koc:  6.104 

 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 = 2.660 (BCF = 456.6)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  7.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.591E+011  hours   (6.63E+009 days)
    Half-Life from Model Lake : 1.736E+012  hours   (7.233E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       0.00396         0.896        1000       
   Water     4.72            4.32e+003    1000       
   Soil      90.2            8.64e+003    1000       
   Sediment  5.1             3.89e+004    0          
     Persistence Time: 6.25e+003 hr

Click to predict properties on the Chemicalize site

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

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