ChemSpider 2D Image | 4-(4-Chlorobenzoyl)-1-[3-(dimethylamino)propyl]-3-hydroxy-5-(3-nitrophenyl)-1,5-dihydro-2H-pyrrol-2-one | C22H22ClN3O5

4-(4-Chlorobenzoyl)-1-[3-(dimethylamino)propyl]-3-hydroxy-5-(3-nitrophenyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC22H22ClN3O5
  • Average mass443.880 Da
  • Monoisotopic mass443.124786 Da
  • ChemSpider ID12234959

More details:

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

2H-Pyrrol-2-one, 4-(4-chlorobenzoyl)-1-[3-(dimethylamino)propyl]-1,5-dihydro-3-hydroxy-5-(3-nitrophenyl)- [ACD/Index Name]
4-(4-Chlorbenzoyl)-1-[3-(dimethylamino)propyl]-3-hydroxy-5-(3-nitrophenyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
4-(4-Chlorobenzoyl)-1-[3-(dimethylamino)propyl]-3-hydroxy-5-(3-nitrophenyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
4-(4-Chlorobenzoyl)-1-[3-(diméthylamino)propyl]-3-hydroxy-5-(3-nitrophényl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
1-[3-(dimethylamino)propyl]-4-[(4-chlorophenyl)carbonyl]-3-hydroxy-5-(3-nitrophenyl)-3-pyrrolin-2-one
378756-08-2 [RN]
4-(4-chlorobenzoyl)-1-(3-(dimethylamino)propyl)-3-hydroxy-5-(3-nitrophenyl)-1H-pyrrol-2(5H)-one
4-(4-chlorobenzoyl)-1-[3-(dimethylamino)propyl]-3-hydroxy-5-(3-nitrophenyl)-2,5-dihydro-1H-pyrrol-2-one
4-[(4-chlorophenyl)carbonyl]-1-[3-(dimethylamino)propyl]-3-hydroxy-5-(3-nitrophenyl)-1,5-dihydro-2H-pyrrol-2-one

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 632.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.3±3.0 kJ/mol
    Flash Point: 336.5±31.5 °C
    Index of Refraction: 1.639
    Molar Refractivity: 115.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.57
    ACD/LogD (pH 5.5): 0.29
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.42
    ACD/LogD (pH 7.4): 0.32
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.57
    Polar Surface Area: 107 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 61.4±3.0 dyne/cm
    Molar Volume: 321.9±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.99E-017  (Modified Grain method)
    Subcooled liquid VP: 2.93E-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):  13.64
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.118 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 :   3.17E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.565E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -16.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.867
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2192
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6705  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9583  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2641
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4936
 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):  3.91E-012 Pa (2.93E-014 mm Hg)
  Log Koa (Koawin est  ): 18.867
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.68E+005 
       Octanol/air (Koa) model:  1.81E+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 = 120.6970 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.063 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    :  4068
      Log Koc:  3.609 

 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 = -0.019 (BCF = 0.9572)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.891E+015  hours   (1.621E+014 days)
    Half-Life from Model Lake : 4.245E+016  hours   (1.769E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       8.35e-005       1.95         1000       
   Water     23.9            4.32e+003    1000       
   Soil      76              8.64e+003    1000       
   Sediment  0.0947          3.89e+004    0          
     Persistence Time: 2.95e+003 hr

    Click to predict properties on the Chemicalize site


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