1-[2-(Diethylamino)ethyl]-3-hydroxy-4-(5-methyl-2-furoyl)-5-(4-propoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one

Molecular FormulaC₂₅H₃₂N₂O₅
Average mass440.532 Da
Monoisotopic mass440.231110 Da
ChemSpider ID2772037

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Names and Synonyms

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

1-[2-(Diethylamino)ethyl]-3-hydroxy-4-(5-methyl-2-furoyl)-5-(4-propoxyphenyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]

1-[2-(Diethylamino)ethyl]-3-hydroxy-4-(5-methyl-2-furoyl)-5-(4-propoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]

1-[2-(Diéthylamino)éthyl]-3-hydroxy-4-(5-méthyl-2-furoyl)-5-(4-propoxyphényl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]

2H-Pyrrol-2-one, 1-[2-(diethylamino)ethyl]-1,5-dihydro-3-hydroxy-4-[(5-methyl-2-furanyl)carbonyl]-5-(4-propoxyphenyl)- [ACD/Index Name]

1-(2-(diethylamino)ethyl)-3-hydroxy-4-(5-methylfuran-2-carbonyl)-5-(4-propoxyphenyl)-1H-pyrrol-2(5H)-one

1-[2-(diethylamino)ethyl]-3-hydroxy-4-(5-methylfuran-2-carbonyl)-5-(4-propoxyphenyl)-2,5-dihydro-1H-pyrrol-2-one

1-[2-(diethylamino)ethyl]-3-hydroxy-4-[(5-methyl(2-furyl))carbonyl]-5-(4-propoxyphenyl)-3-pyrrolin-2-one

1-[2-(diethylazaniumyl)ethyl]-3-(5-methylfuran-2-carbonyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-4-olate

618089-30-8 [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:	1.2±0.1 g/cm³
Boiling Point:	609.0±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization:	95.1±3.0 kJ/mol
Flash Point:	322.1±31.5 °C
Index of Refraction:	1.573
Molar Refractivity:	122.1±0.3 cm³
#H bond acceptors:	7
#H bond donors:	1
#Freely Rotating Bonds:	11
#Rule of 5 Violations:	0

ACD/LogP:	4.16
ACD/LogD (pH 5.5):	0.30
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	2.44
ACD/LogD (pH 7.4):	0.33
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	2.61
Polar Surface Area:	83 Å²
Polarizability:	48.4±0.5 10^-24cm³
Surface Tension:	48.7±3.0 dyne/cm
Molar Volume:	370.7±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-016  (Modified Grain method)
    Subcooled liquid VP: 1.74E-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):  7.866
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.011 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 :   1.65E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.626E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -15.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8948
   Biowin2 (Non-Linear Model)     :   0.6707
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9211  (months      )
   Biowin4 (Primary Survey Model) :   3.2454  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2962
   Biowin6 (MITI Non-Linear Model):   0.0448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8818
 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):  2.32E-011 Pa (1.74E-013 mm Hg)
  Log Koa (Koawin est  ): 17.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E+005 
       Octanol/air (Koa) model:  2E+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 = 265.6459 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.990 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    :  9374
      Log Koc:  3.972 

 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 = 0.567 (BCF = 3.691)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.448E+013  hours   (3.103E+012 days)
    Half-Life from Model Lake : 8.125E+014  hours   (3.385E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       0.000777        0.929        1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.173           1.3e+004     0          
     Persistence Time: 2.49e+003 hr

Click to predict properties on the Chemicalize site

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1-[2-(Diethylamino)ethyl]-3-hydroxy-4-(5-methyl-2-furoyl)-5-(4-propoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one

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