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Search term: MHHZRZUNXCGNNR (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 4-(3-Chloro-4-methoxybenzoyl)-3-hydroxy-1-[2-(4-morpholinyl)ethyl]-5-(4-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one | C23H24ClN3O5

4-(3-Chloro-4-methoxybenzoyl)-3-hydroxy-1-[2-(4-morpholinyl)ethyl]-5-(4-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC23H24ClN3O5
  • Average mass457.907 Da
  • Monoisotopic mass457.140442 Da
  • ChemSpider ID12274618

More details:

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

2H-Pyrrol-2-one, 4-(3-chloro-4-methoxybenzoyl)-1,5-dihydro-3-hydroxy-1-[2-(4-morpholinyl)ethyl]-5-(4-pyridinyl)- [ACD/Index Name]
4-(3-Chlor-4-methoxybenzoyl)-3-hydroxy-1-[2-(4-morpholinyl)ethyl]-5-(4-pyridinyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
4-(3-Chloro-4-methoxybenzoyl)-3-hydroxy-1-[2-(4-morpholinyl)ethyl]-5-(4-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
4-(3-Chloro-4-méthoxybenzoyl)-3-hydroxy-1-[2-(4-morpholinyl)éthyl]-5-(4-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
4-(3-Chloro-4-methoxybenzoyl)-3-hydroxy-1-[2-(morpholin-4-yl)ethyl]-5-(pyridin-4-yl)-1,5-dihydro-2H-pyrrol-2-one
(5S)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
4-(3-chloro-4-methoxybenzoyl)-3-hydroxy-1-(2-morpholinoethyl)-5-(pyridin-4-yl)-1H-pyrrol-2(5H)-one
4-(3-chloro-4-methoxybenzoyl)-3-hydroxy-1-[2-(morpholin-4-yl)ethyl]-5-(pyridin-4-yl)-2,5-dihydro-1H-pyrrol-2-one
4-[(3-chloro-4-methoxyphenyl)carbonyl]-3-hydroxy-1-(2-morpholin-4-ylethyl)-5-(4-pyridyl)-3-pyrrolin-2-one
4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 690.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 106.3±3.0 kJ/mol
    Flash Point: 371.6±31.5 °C
    Index of Refraction: 1.622
    Molar Refractivity: 118.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.98
    ACD/LogD (pH 5.5): -0.48
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.37
    ACD/LogD (pH 7.4): -1.07
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 92 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 59.1±3.0 dyne/cm
    Molar Volume: 335.1±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) =  0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-017  (Modified Grain method)
    Subcooled liquid VP: 1.35E-014 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):  925.1
       log Kow used: 0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0458e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.563E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.17  (KowWin est)
  Log Kaw used:  -20.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1476
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5282  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0950  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0658
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0488
 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):  1.8E-012 Pa (1.35E-014 mm Hg)
  Log Koa (Koawin est  ): 21.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E+006 
       Octanol/air (Koa) model:  2.77E+008 
   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 = 197.3496 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.650 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    :  578.4
      Log Koc:  2.762 

 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: 0.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.903E+019  hours   (1.626E+018 days)
    Half-Life from Model Lake : 4.258E+020  hours   (1.774E+019 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       3.63e-008       1.23         1000       
   Water     52.8            4.32e+003    1000       
   Soil      47.1            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.54e+003 hr

    Click to predict properties on the Chemicalize site


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