ChemSpider 2D Image | 3-Hydroxy-4-(5-methyl-2-furoyl)-1-[2-(4-morpholinyl)ethyl]-5-(2-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one | C21H23N3O5

3-Hydroxy-4-(5-methyl-2-furoyl)-1-[2-(4-morpholinyl)ethyl]-5-(2-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC21H23N3O5
  • Average mass397.424 Da
  • Monoisotopic mass397.163757 Da
  • ChemSpider ID575868

More details:

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

2H-Pyrrol-2-one, 1,5-dihydro-3-hydroxy-4-[(5-methyl-2-furanyl)carbonyl]-1-[2-(4-morpholinyl)ethyl]-5-(2-pyridinyl)- [ACD/Index Name]
3-Hydroxy-4-(5-methyl-2-furoyl)-1-[2-(4-morpholinyl)ethyl]-5-(2-pyridinyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
3-Hydroxy-4-(5-methyl-2-furoyl)-1-[2-(4-morpholinyl)ethyl]-5-(2-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
3-Hydroxy-4-(5-méthyl-2-furoyl)-1-[2-(4-morpholinyl)éthyl]-5-(2-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
3-Hydroxy-4-(5-methyl-2-furoyl)-1-[2-(morpholin-4-yl)ethyl]-5-(pyridin-2-yl)-1,5-dihydro-2H-pyrrol-2-one
3-Hydroxy-4-(5-methyl-furan-2-carbonyl)-1-(2-morpholin-4-yl-ethyl)-5-pyridin-2-yl-1,5-dihydro-pyrrol-2-one
3-hydroxy-4-(5-methylfuran-2-carbonyl)-1-(2-morpholinoethyl)-5-(pyridin-2-yl)-1H-pyrrol-2(5H)-one
3-hydroxy-4-[(5-methyl(2-furyl))carbonyl]-1-(2-morpholin-4-ylethyl)-5-(2-pyridyl)-3-pyrrolin-2-one
4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2-pyridin-2-yl-2H-pyrrol-5-one
618877-74-0 [RN]

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

MLS000037193 [DBID]
SMR000042535 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 635.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.7±3.0 kJ/mol
    Flash Point: 338.3±31.5 °C
    Index of Refraction: 1.612
    Molar Refractivity: 103.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.23
    ACD/LogD (pH 5.5): -1.75
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.39
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 96 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 59.1±3.0 dyne/cm
    Molar Volume: 298.2±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) =  -0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-015  (Modified Grain method)
    Subcooled liquid VP: 5.47E-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):  1.766e+004
       log Kow used: -0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   8.06E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.656E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.88  (KowWin est)
  Log Kaw used:  -19.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2815
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8517  (months      )
   Biowin4 (Primary Survey Model) :   3.2020  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0772
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0213
 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):  7.29E-011 Pa (5.47E-013 mm Hg)
  Log Koa (Koawin est  ): 18.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.11E+004 
       Octanol/air (Koa) model:  9.82E+005 
   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 = 287.3144 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.804 Min
   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
   Reaction With Nitrate Radicals May Be Important!
   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    :  431.5
      Log Koc:  2.635 

 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: -0.88 (estimated)

 Volatilization from Water:
    Henry LC:  8.06E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.448E+018  hours   (6.034E+016 days)
    Half-Life from Model Lake :  1.58E+019  hours   (6.582E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.58e-008       0.862        1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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