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

Molecular FormulaC₂₇H₃₂N₂O₇
Average mass496.552 Da
Monoisotopic mass496.220947 Da
ChemSpider ID11921994

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

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

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

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

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

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

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

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

862315-46-6 [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:	686.8±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization:	105.8±3.0 kJ/mol
Flash Point:	369.2±31.5 °C
Index of Refraction:	1.596
Molar Refractivity:	133.7±0.3 cm³
#H bond acceptors:	9
#H bond donors:	1
#Freely Rotating Bonds:	11
#Rule of 5 Violations:	0

ACD/LogP:	3.43
ACD/LogD (pH 5.5):	-0.25
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.49
ACD/LogD (pH 7.4):	-0.55
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	102 Å²
Polarizability:	53.0±0.5 10^-24cm³
Surface Tension:	52.6±3.0 dyne/cm
Molar Volume:	392.8±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-018  (Modified Grain method)
    Subcooled liquid VP: 1.56E-015 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):  14.2
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.84 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 :   4.10E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.604E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -19.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5981
   Biowin2 (Non-Linear Model)     :   0.1368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8054  (months      )
   Biowin4 (Primary Survey Model) :   3.3005  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2768
   Biowin6 (MITI Non-Linear Model):   0.0255
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1888
 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):  2.08E-013 Pa (1.56E-015 mm Hg)
  Log Koa (Koawin est  ): 21.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E+007 
       Octanol/air (Koa) model:  1.53E+009 
   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 = 300.2817 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 302.9417 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   25.646 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   25.421 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    :  1562
      Log Koc:  3.194 

 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 = 0.855 (BCF = 7.162)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.182E+018  hours   (1.326E+017 days)
    Half-Life from Model Lake : 3.471E+019  hours   (1.446E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       3.5e-006        0.8          1000       
   Water     22.7            1.44e+003    1000       
   Soil      77.2            2.88e+003    1000       
   Sediment  0.092           1.3e+004     0          
     Persistence Time: 1.91e+003 hr

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

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