ChemSpider 2D Image | 1-{6-[(7-Chloro-4-quinolinyl)amino]hexyl}-N-cyclohexyl-2-methyl-6-oxo-2-piperidinecarboxamide | C28H39ClN4O2

1-{6-[(7-Chloro-4-quinolinyl)amino]hexyl}-N-cyclohexyl-2-methyl-6-oxo-2-piperidinecarboxamide

  • Molecular FormulaC28H39ClN4O2
  • Average mass499.088 Da
  • Monoisotopic mass498.276154 Da
  • ChemSpider ID13171815

More details:

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

1-{6-[(7-Chlor-4-chinolinyl)amino]hexyl}-N-cyclohexyl-2-methyl-6-oxo-2-piperidincarboxamid [German] [ACD/IUPAC Name]
1-{6-[(7-Chloro-4-quinoléinyl)amino]hexyl}-N-cyclohexyl-2-méthyl-6-oxo-2-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-{6-[(7-Chloro-4-quinolinyl)amino]hexyl}-N-cyclohexyl-2-methyl-6-oxo-2-piperidinecarboxamide [ACD/IUPAC Name]
2-Piperidinecarboxamide, 1-[6-[(7-chloro-4-quinolinyl)amino]hexyl]-N-cyclohexyl-2-methyl-6-oxo- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 742.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 108.3±3.0 kJ/mol
Flash Point: 402.9±32.9 °C
Index of Refraction: 1.601
Molar Refractivity: 142.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.69
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 428.14
ACD/KOC (pH 5.5): 1354.28
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4098.11
ACD/KOC (pH 7.4): 12963.09
Polar Surface Area: 74 Å2
Polarizability: 56.4±0.5 10-24cm3
Surface Tension: 55.0±5.0 dyne/cm
Molar Volume: 415.3±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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  695.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-016  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  0.01332
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.795 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.135E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -15.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3301
   Biowin2 (Non-Linear Model)     :   0.0128
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4341  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1114  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0951
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6354
 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):  2.91E-011 Pa (2.18E-013 mm Hg)
  Log Koa (Koawin est  ): 20.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E+005 
       Octanol/air (Koa) model:  9.04E+007 
   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 = 102.4718 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.253 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    :  6.755E+006
      Log Koc:  6.830 

 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 = 3.570 (BCF = 3720)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.542E+013  hours   (2.309E+012 days)
    Half-Life from Model Lake : 6.046E+014  hours   (2.519E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.13  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       0.000265        2.51         1000       
   Water     1.89            4.32e+003    1000       
   Soil      69.5            8.64e+003    1000       
   Sediment  28.6            3.89e+004    0          
     Persistence Time: 1.12e+004 hr

Click to predict properties on the Chemicalize site


Advertisement