4-[(2E)-3-(2-Furyl)-2-propenoyl]-3-hydroxy-5-(4-methoxyphenyl)-1-[2-(4-morpholinyl)ethyl]-1,5-dihydro-2H-pyrrol-2-one

Molecular FormulaC₂₄H₂₆N₂O₆
Average mass438.473 Da
Monoisotopic mass438.179077 Da
ChemSpider ID4851378

- Double-bond stereo

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Names and Synonyms

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

2H-Pyrrol-2-one, 4-[(2E)-3-(2-furanyl)-1-oxo-2-propen-1-yl]-1,5-dihydro-3-hydroxy-5-(4-methoxyphenyl)-1-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]

4-[(2E)-3-(2-Furyl)-2-propenoyl]-3-hydroxy-5-(4-methoxyphenyl)-1-[2-(4-morpholinyl)ethyl]-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]

4-[(2E)-3-(2-Furyl)-2-propenoyl]-3-hydroxy-5-(4-methoxyphenyl)-1-[2-(4-morpholinyl)ethyl]-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]

4-[(2E)-3-(2-Furyl)-2-propenoyl]-3-hydroxy-5-(4-méthoxyphényl)-1-[2-(4-morpholinyl)éthyl]-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]

4-[(2E)-3-(2-Furyl)prop-2-enoyl]-3-hydroxy-5-(4-methoxyphenyl)-1-[2-(morpholin-4-yl)ethyl]-1,5-dihydro-2H-pyrrol-2-one

(E)-4-(3-(furan-2-yl)acryloyl)-3-hydroxy-5-(4-methoxyphenyl)-1-(2-morpholinoethyl)-1H-pyrrol-2(5H)-one

3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one

4-[(2E)-3-(furan-2-yl)prop-2-enoyl]-3-hydroxy-5-(4-methoxyphenyl)-1-[2-(morpholin-4-yl)ethyl]-2,5-dihydro-1H-pyrrol-2-one

862315-02-4 [RN]

Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.3±0.1 g/cm³
Boiling Point:	658.8±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization:	101.9±3.0 kJ/mol
Flash Point:	352.3±31.5 °C
Index of Refraction:	1.619
Molar Refractivity:	117.7±0.3 cm³
#H bond acceptors:	8
#H bond donors:	1
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	0

ACD/LogP:	2.95
ACD/LogD (pH 5.5):	-0.22
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	2.02
ACD/LogD (pH 7.4):	-0.88
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	92 Å²
Polarizability:	46.7±0.5 10^-24cm³
Surface Tension:	56.2±3.0 dyne/cm
Molar Volume:	335.8±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-016  (Modified Grain method)
    Subcooled liquid VP: 4.85E-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):  97.2
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  708.58 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 :   3.94E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.470E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -18.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4938
   Biowin2 (Non-Linear Model)     :   0.0368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9919  (months      )
   Biowin4 (Primary Survey Model) :   3.3072  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1633
   Biowin6 (MITI Non-Linear Model):   0.0171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4346
 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):  6.47E-012 Pa (4.85E-014 mm Hg)
  Log Koa (Koawin est  ): 20.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.64E+005 
       Octanol/air (Koa) model:  4.5E+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 = 274.4420 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 277.1021 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   28.061 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.792 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.187500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     3.237500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   754.395 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   509.726 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  632
      Log Koc:  2.801 

 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 = 0.434 (BCF = 2.719)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.112E+017  hours   (1.297E+016 days)
    Half-Life from Model Lake : 3.395E+018  hours   (1.414E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.23e-006       0.871        1000       
   Water     35.3            1.44e+003    1000       
   Soil      64.7            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.48e+003 hr

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4-[(2E)-3-(2-Furyl)-2-propenoyl]-3-hydroxy-5-(4-methoxyphenyl)-1-[2-(4-morpholinyl)ethyl]-1,5-dihydro-2H-pyrrol-2-one

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