3-Hydroxy-4-[(2-methylimidazo[1,2-a]pyridin-3-yl)carbonyl]-1-[2-(4-morpholinyl)ethyl]-5-(4-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one

Molecular FormulaC₂₄H₂₅N₅O₄
Average mass447.486 Da
Monoisotopic mass447.190643 Da
ChemSpider ID12280897

More details:

Names and Synonyms

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

2H-Pyrrol-2-one, 1,5-dihydro-3-hydroxy-4-[(2-methylimidazo[1,2-a]pyridin-3-yl)carbonyl]-1-[2-(4-morpholinyl)ethyl]-5-(4-pyridinyl)- [ACD/Index Name]

3-Hydroxy-4-[(2-methylimidazo[1,2-a]pyridin-3-yl)carbonyl]-1-[2-(4-morpholinyl)ethyl]-5-(4-pyridinyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]

3-Hydroxy-4-[(2-methylimidazo[1,2-a]pyridin-3-yl)carbonyl]-1-[2-(4-morpholinyl)ethyl]-5-(4-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]

3-Hydroxy-4-[(2-méthylimidazo[1,2-a]pyridin-3-yl)carbonyl]-1-[2-(4-morpholinyl)éthyl]-5-(4-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]

3-Hydroxy-4-[(2-methylimidazo[1,2-a]pyridin-3-yl)carbonyl]-1-[2-(morpholin-4-yl)ethyl]-5-(pyridin-4-yl)-1,5-dihydro-2H-pyrrol-2-one

3-Hydroxy-4-(2-methyl-imidazo[1,2-a]pyridine-3-carbonyl)-1-(2-morpholin-4-yl-ethyl)-5-pyridin-4-yl-1,5-dihydro-pyrrol-2-one

3-hydroxy-4-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)-1-(2-morpholinoethyl)-5-(pyridin-4-yl)-1H-pyrrol-2(5H)-one

3-hydroxy-4-[(2-methyl(4-hydroimidazo[1,2-a]pyridin-3-yl))carbonyl]-1-(2-morpholin-4-ylethyl)-5-(4-pyridyl)-3-pyrrolin-2-one

3-hydroxy-4-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}-1-[2-(morpholin-4-yl)ethyl]-5-(pyridin-4-yl)-2,5-dihydro-1H-pyrrol-2-one

848213-16-1 [RN]

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

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

Density:	1.4±0.1 g/cm³
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:	1.702
Molar Refractivity:	122.1±0.5 cm³
#H bond acceptors:	9
#H bond donors:	1
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	0

ACD/LogP:	1.08
ACD/LogD (pH 5.5):	-1.67
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.00
ACD/LogD (pH 7.4):	-2.14
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	100 Å²
Polarizability:	48.4±0.5 10^-24cm³
Surface Tension:	60.0±7.0 dyne/cm
Molar Volume:	315.3±7.0 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) =  -0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  702.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-020  (Modified Grain method)
    Subcooled liquid VP: 7.68E-017 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):  2413
       log Kow used: -0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0898e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.291E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.24  (KowWin est)
  Log Kaw used:  -24.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2577
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7410  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1298  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0553
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2122
 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):  1.02E-014 Pa (7.68E-017 mm Hg)
  Log Koa (Koawin est  ): 24.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93E+008 
       Octanol/air (Koa) model:  1.02E+012 
   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 = 230.8528 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.556 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  541.3
      Log Koc:  2.733 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.654E+023  hours   (1.522E+022 days)
    Half-Life from Model Lake : 3.986E+024  hours   (1.661E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.36e-010       1.06         1000       
   Water     53.5            4.32e+003    1000       
   Soil      46.4            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.52e+003 hr

Click to predict properties on the Chemicalize site

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

3-Hydroxy-4-[(2-methylimidazo[1,2-a]pyridin-3-yl)carbonyl]-1-[2-(4-morpholinyl)ethyl]-5-(4-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one

More details:

Search ChemSpider:

Search Google: