1-[3-(Diethylamino)propyl]-4-(4-ethoxybenzoyl)-3-hydroxy-5-(4-isopropylphenyl)-1,5-dihydro-2H-pyrrol-2-one

Molecular FormulaC₂₉H₃₈N₂O₄
Average mass478.623 Da
Monoisotopic mass478.283173 Da
ChemSpider ID11885133

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Names and Synonyms

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

1-[3-(Diethylamino)propyl]-4-(4-ethoxybenzoyl)-3-hydroxy-5-(4-isopropylphenyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]

1-[3-(Diethylamino)propyl]-4-(4-ethoxybenzoyl)-3-hydroxy-5-(4-isopropylphenyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]

1-[3-(Diéthylamino)propyl]-4-(4-éthoxybenzoyl)-3-hydroxy-5-(4-isopropylphényl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]

2H-Pyrrol-2-one, 1-[3-(diethylamino)propyl]-4-(4-ethoxybenzoyl)-1,5-dihydro-3-hydroxy-5-[4-(1-methylethyl)phenyl]- [ACD/Index Name]

(4Z)-1-[3-(diethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

1-(3-(diethylamino)propyl)-4-(4-ethoxybenzoyl)-3-hydroxy-5-(4-isopropylphenyl)-1H-pyrrol-2(5H)-one

1-[3-(diethylamino)propyl]-4-(4-ethoxybenzoyl)-3-hydroxy-5-[4-(propan-2-yl)phenyl]-2,5-dihydro-1H-pyrrol-2-one

1-[3-(diethylamino)propyl]-4-[(4-ethoxyphenyl)carbonyl]-3-hydroxy-5-[4-(methylethyl)phenyl]-3-pyrrolin-2-one

1-[3-(diethylamino)propyl]-4-[(4-ethoxyphenyl)carbonyl]-3-hydroxy-5-[4-(propan-2-yl)phenyl]-1,5-dihydro-2H-pyrrol-2-one

1-[3-(diethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

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Experimental data
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:	1.1±0.1 g/cm³
Boiling Point:	640.4±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization:	99.4±3.0 kJ/mol
Flash Point:	341.1±31.5 °C
Index of Refraction:	1.574
Molar Refractivity:	139.1±0.3 cm³
#H bond acceptors:	6
#H bond donors:	1
#Freely Rotating Bonds:	12
#Rule of 5 Violations:	1

ACD/LogP:	6.18
ACD/LogD (pH 5.5):	1.70
ACD/BCF (pH 5.5):	2.84
ACD/KOC (pH 5.5):	14.03
ACD/LogD (pH 7.4):	1.73
ACD/BCF (pH 7.4):	3.04
ACD/KOC (pH 7.4):	15.02
Polar Surface Area:	70 Å²
Polarizability:	55.2±0.5 10^-24cm³
Surface Tension:	46.6±3.0 dyne/cm
Molar Volume:	421.7±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-017  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  0.1345
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22498 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 :   2.92E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.002E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -14.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8767
   Biowin2 (Non-Linear Model)     :   0.5426
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8370  (months      )
   Biowin4 (Primary Survey Model) :   3.1904  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1489
   Biowin6 (MITI Non-Linear Model):   0.0194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9414
 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):  1.64E-012 Pa (1.23E-014 mm Hg)
  Log Koa (Koawin est  ): 19.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E+006 
       Octanol/air (Koa) model:  6.81E+006 
   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 = 167.8373 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.765 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    :  5.272E+004
      Log Koc:  4.722 

 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 = 1.943 (BCF = 87.69)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.387E+013  hours   (1.828E+012 days)
    Half-Life from Model Lake : 4.785E+014  hours   (1.994E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       0.0118          1.44         1000       
   Water     8.95            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  9.26            1.3e+004     0          
     Persistence Time: 2.54e+003 hr

Click to predict properties on the Chemicalize site

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1-[3-(Diethylamino)propyl]-4-(4-ethoxybenzoyl)-3-hydroxy-5-(4-isopropylphenyl)-1,5-dihydro-2H-pyrrol-2-one

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