4-Acetyl-3-hydroxy-1-[2-(4-morpholinyl)ethyl]-5-(3-nitrophenyl)-1,5-dihydro-2H-pyrrol-2-one

Molecular FormulaC₁₈H₂₁N₃O₆
Average mass375.376 Da
Monoisotopic mass375.143036 Da
ChemSpider ID493487

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Names and Synonyms
Database ID(s)

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

2H-Pyrrol-2-one, 4-acetyl-1,5-dihydro-3-hydroxy-1-[2-(4-morpholinyl)ethyl]-5-(3-nitrophenyl)- [ACD/Index Name]

4-Acetyl-3-hydroxy-1-[2-(4-morpholinyl)ethyl]-5-(3-nitrophenyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]

4-Acetyl-3-hydroxy-1-[2-(4-morpholinyl)ethyl]-5-(3-nitrophenyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]

4-Acétyl-3-hydroxy-1-[2-(4-morpholinyl)éthyl]-5-(3-nitrophényl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]

3-acetyl-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-(3-nitrophenyl)-5-oxo-3-pyrroline

4-Acetyl-3-hydroxy-1-(2-morpholin-4-yl-ethyl)-5-(3-nitro-phenyl)-1,5-dihydro-pyrrol-2-one

4-acetyl-3-hydroxy-1-[2-(morpholin-4-yl)ethyl]-5-(3-nitrophenyl)-1,5-dihydro-2H-pyrrol-2-one

4-ACETYL-3-HYDROXY-1-[2-(MORPHOLIN-4-YL)ETHYL]-5-(3-NITROPHENYL)-5H-PYRROL-2-ONE

Pyrrol-2(5H)-one, 4-acetyl-3-hydroxy-1-[2-(4-morpholyl)ethyl]-5-(3-nitrophenyl)-

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

A2320/0097832 [DBID]

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

Experimental Physico-chemical Properties
- Experimental LogP:
  
  0.448 Vitas-M STK676763
Gas Chromatography
- Retention Index (Kovats):
  
  3188 (estimated with error: 89) NIST Spectra mainlib_273927

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

Density:	1.4±0.1 g/cm³
Boiling Point:	625.4±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization:	97.3±3.0 kJ/mol
Flash Point:	332.0±31.5 °C
Index of Refraction:	1.612
Molar Refractivity:	94.5±0.3 cm³
#H bond acceptors:	9
#H bond donors:	1
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	0

ACD/LogP:	0.45
ACD/LogD (pH 5.5):	-1.35
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.00
ACD/LogD (pH 7.4):	-2.00
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	116 Å²
Polarizability:	37.5±0.5 10^-24cm³
Surface Tension:	61.3±3.0 dyne/cm
Molar Volume:	272.0±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) =  -0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.17E-015  (Modified Grain method)
    Subcooled liquid VP: 1.47E-012 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):  114.9
       log Kow used: -0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20110 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 :   1.11E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.652E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.14  (KowWin est)
  Log Kaw used:  -18.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0869
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0198  (months      )
   Biowin4 (Primary Survey Model) :   3.2127  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0688
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3934
 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):  1.96E-010 Pa (1.47E-012 mm Hg)
  Log Koa (Koawin est  ): 18.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E+004 
       Octanol/air (Koa) model:  3.92E+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 = 211.6000 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.071250 E-17 cm3/molecule-sec
      Half-Life =     0.373 Days (at 7E11 mol/cm3)
      Half-Life =      8.955 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    :  24.3
      Log Koc:  1.386 

 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: -0.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.022E+017  hours   (4.258E+015 days)
    Half-Life from Model Lake : 1.115E+018  hours   (4.645E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.27e-007       1.07         1000       
   Water     49              1.44e+003    1000       
   Soil      50.9            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

Click to predict properties on the Chemicalize site

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4-Acetyl-3-hydroxy-1-[2-(4-morpholinyl)ethyl]-5-(3-nitrophenyl)-1,5-dihydro-2H-pyrrol-2-one

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Experimental LogP:

Retention Index (Kovats):

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