3-Hydroxy-4-(4-isopropoxybenzoyl)-5-(3-nitrophenyl)-1-[2-(1-piperazinyl)ethyl]-1,5-dihydro-2H-pyrrol-2-one

Molecular FormulaC₂₆H₃₀N₄O₆
Average mass494.540 Da
Monoisotopic mass494.216522 Da
ChemSpider ID12235155

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Names and Synonyms

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

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

3-Hydroxy-4-(4-isopropoxybenzoyl)-5-(3-nitrophenyl)-1-[2-(1-piperazinyl)ethyl]-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]

3-Hydroxy-4-(4-isopropoxybenzoyl)-5-(3-nitrophenyl)-1-[2-(1-piperazinyl)ethyl]-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]

3-Hydroxy-4-(4-isopropoxybenzoyl)-5-(3-nitrophényl)-1-[2-(1-pipérazinyl)éthyl]-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]

3-Hydroxy-4-(4-isopropoxybenzoyl)-5-(3-nitrophenyl)-1-[2-(piperazin-1-yl)ethyl]-1,5-dihydro-2H-pyrrol-2-one

3-hydroxy-4-(4-isopropoxybenzoyl)-5-(3-nitrophenyl)-1-(2-(piperazin-1-yl)ethyl)-1,5-dihydro-2H-pyrrol-2-one

3-hydroxy-4-(4-isopropoxybenzoyl)-5-(3-nitrophenyl)-1-(2-(piperazin-1-yl)ethyl)-1H-pyrrol-2(5H)-one

3-hydroxy-4-{[4-(methylethoxy)phenyl]carbonyl}-5-(3-nitrophenyl)-1-(2-piperazinylethyl)-3-pyrrolin-2-one

3-hydroxy-5-(3-nitrophenyl)-1-[2-(piperazin-1-yl)ethyl]-4-[4-(propan-2-yloxy)benzoyl]-2,5-dihydro-1H-pyrrol-2-one

3-hydroxy-5-(3-nitrophenyl)-1-[2-(piperazin-1-yl)ethyl]-4-{[4-(propan-2-yloxy)phenyl]carbonyl}-1,5-dihydro-2H-pyrrol-2-one

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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:	1.3±0.1 g/cm³
Boiling Point:	711.8±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization:	109.3±3.0 kJ/mol
Flash Point:	384.3±32.9 °C
Index of Refraction:	1.614
Molar Refractivity:	132.6±0.3 cm³
#H bond acceptors:	10
#H bond donors:	2
#Freely Rotating Bonds:	9
#Rule of 5 Violations:	1

ACD/LogP:	3.48
ACD/LogD (pH 5.5):	-0.05
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.56
ACD/LogD (pH 7.4):	-0.02
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.67
Polar Surface Area:	128 Å²
Polarizability:	52.6±0.5 10^-24cm³
Surface Tension:	55.9±3.0 dyne/cm
Molar Volume:	380.1±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  696.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.49E-020  (Modified Grain method)
    Subcooled liquid VP: 1.26E-016 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):  29.69
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1256.3 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 :   4.44E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.080E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -21.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6633
   Biowin2 (Non-Linear Model)     :   0.1160
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7315  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1709  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2137
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4080
 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):  1.68E-014 Pa (1.26E-016 mm Hg)
  Log Koa (Koawin est  ): 22.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E+008 
       Octanol/air (Koa) model:  2.14E+010 
   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 = 253.0115 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.507 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    :  1.193E+004
      Log Koc:  4.077 

 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 = -0.614 (BCF = 0.2434)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.44E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.932E+020  hours   (1.222E+019 days)
    Half-Life from Model Lake : 3.199E+021  hours   (1.333E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       5.53e-007       0.974        1000       
   Water     44              4.32e+003    1000       
   Soil      55.9            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 1.8e+003 hr

Click to predict properties on the Chemicalize site

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3-Hydroxy-4-(4-isopropoxybenzoyl)-5-(3-nitrophenyl)-1-[2-(1-piperazinyl)ethyl]-1,5-dihydro-2H-pyrrol-2-one

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