ChemSpider 2D Image | 4-Acetyl-5-(2,4-dichlorophenyl)-3-hydroxy-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2H-pyrrol-2-one | C19H22Cl2N2O4

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

  • Molecular FormulaC19H22Cl2N2O4
  • Average mass413.295 Da
  • Monoisotopic mass412.095673 Da
  • ChemSpider ID2393816

More details:

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

2H-Pyrrol-2-one, 4-acetyl-5-(2,4-dichlorophenyl)-1,5-dihydro-3-hydroxy-1-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
4-Acetyl-5-(2,4-dichlorophenyl)-3-hydroxy-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
4-Acétyl-5-(2,4-dichlorophényl)-3-hydroxy-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
4-Acetyl-5-(2,4-dichlorphenyl)-3-hydroxy-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
3-acetyl-2-(2,4-dichlorophenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
440096-55-9 [RN]
4-Acetyl-5-(2,4-dichlorophenyl)-3-hydroxy-1-[3-(morpholin-4-yl)propyl]-1,5-dihydro-2H-pyrrol-2-one

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

BAS 02378544 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 609.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 95.2±3.0 kJ/mol
    Flash Point: 322.2±31.5 °C
    Index of Refraction: 1.597
    Molar Refractivity: 102.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.05
    ACD/LogD (pH 5.5): -0.19
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.59
    ACD/LogD (pH 7.4): -0.50
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 70 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 55.0±3.0 dyne/cm
    Molar Volume: 300.5±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-014  (Modified Grain method)
    Subcooled liquid VP: 2.38E-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):  70.82
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  660.68 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 :   2.06E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.370E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -16.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0090
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6924  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9357  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0595
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8624
 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):  3.17E-010 Pa (2.38E-012 mm Hg)
  Log Koa (Koawin est  ): 17.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E+003 
       Octanol/air (Koa) model:  1.93E+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 = 213.7699 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 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    :  104.1
      Log Koc:  2.017 

 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 = 0.700 (BCF = 5.017)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.778E+014  hours   (2.408E+013 days)
    Half-Life from Model Lake : 6.303E+015  hours   (2.626E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       6.53e-006       1.06         1000       
   Water     28.4            4.32e+003    1000       
   Soil      71.5            8.64e+003    1000       
   Sediment  0.0948          3.89e+004    0          
     Persistence Time: 2.58e+003 hr

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