ChemSpider 2D Image | N-cyclohexyl-4-[(2-hydroxyquinolin-6-yl)oxy]-N-methylbutanamide | C20H26N2O3

N-cyclohexyl-4-[(2-hydroxyquinolin-6-yl)oxy]-N-methylbutanamide

  • Molecular FormulaC20H26N2O3
  • Average mass342.432 Da
  • Monoisotopic mass342.194336 Da
  • ChemSpider ID2651

More details:






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

68550-75-4 [RN]
Butanamide, N-cyclohexyl-4-[(1,2-dihydro-2-oxo-6-quinolinyl)oxy]-N-methyl- [ACD/Index Name]
N-cyclohexyl-4-[(2-hydroxyquinolin-6-yl)oxy]-N-methylbutanamide
N-Cyclohexyl-N-methyl-4-[(2-oxo-1,2-dihydro-6-chinolinyl)oxy]butanamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-N-méthyl-4-[(2-oxo-1,2-dihydro-6-quinoléinyl)oxy]butanamide [French] [ACD/IUPAC Name]
N-Cyclohexyl-N-methyl-4-[(2-oxo-1,2-dihydro-6-quinolinyl)oxy]butanamide [ACD/IUPAC Name]
N-Cyclohexyl-N-methyl-4-[(2-oxo-1,2-dihydroquinolin-6-yl)oxy]butanamide
[68550-75-4]
6-[3-(N-Cyclohexyl-N-methylcarbamoyl)propoxy]quinolin-2[1H]-one
Butanamide, N-cyclohexyl-4-((1,2-dihydro-2-oxo-6-quinolinyl)oxy)-N-methyl-
More...

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

C7971_SIGMA [DBID]
EU-0100288 [DBID]
Lopac-C-7971 [DBID]
NCGC00015269-01 [DBID]
NCGC00024869-01 [DBID]
OPC 3689 [DBID]
Tocris-0915 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Enzymes Tocris Bioscience 915
      PDE3 inhibitor Tocris Bioscience 0915
      Phosphodiesterases Tocris Bioscience 915
      Selective inhibitor of type III phosphodiesterase (PDE3). Displays moderate selectivity for PDE3A isozyme vs. PDE3B (IC50 values are 0.027 and 0.050 ?M for PDE3A and PDE3B respectively). Inhibits ADP- induced platelet aggregation (IC50 = 16.8 ?M); antithrombotic. Also available as part of the Phosphodiesterase Inhibitor Tocriset™. Tocris Bioscience 0915
      Selective inhibitor of type III phosphodiesterase (PDE3). Displays moderate selectivity for PDE3A isozyme vs. PDE3B (IC50 values are 0.027 and 0.050 ?M for PDE3A and PDE3B respectively). Inhibits ADP-induced platelet aggregation (IC50 = 16.8 ?M); antithrombotic. Also available as part of the Phosphodiesterase Inhibitor Tocriset?. Tocris Bioscience 915

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 594.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 313.2±30.1 °C
Index of Refraction: 1.586
Molar Refractivity: 96.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 64.46
ACD/KOC (pH 5.5): 686.59
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 64.45
ACD/KOC (pH 7.4): 686.47
Polar Surface Area: 59 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 288.7±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-011  (Modified Grain method)
    Subcooled liquid VP: 3.75E-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):  9.765
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.368 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.130E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -11.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1367
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2759  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8417  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4386
   Biowin6 (MITI Non-Linear Model):   0.1843
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1172
 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):  5E-007 Pa (3.75E-009 mm Hg)
  Log Koa (Koawin est  ): 14.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6 
       Octanol/air (Koa) model:  87.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.2462 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.268 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1216
      Log Koc:  3.085 

 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 = 1.868 (BCF = 73.76)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.421E+009  hours   (3.092E+008 days)
    Half-Life from Model Lake : 8.095E+010  hours   (3.373E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       0.000389        2.12         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.579           8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form