ChemSpider 2D Image | MFCD01821505 | C24H23N3O4

MFCD01821505

  • Molecular FormulaC24H23N3O4
  • Average mass417.457 Da
  • Monoisotopic mass417.168854 Da
  • ChemSpider ID12234336

More details:

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

2H-Pyrrol-2-one, 4-benzoyl-1,5-dihydro-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-5-(4-methoxyphenyl)- [ACD/Index Name]
4-Benzoyl-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-5-(4-methoxyphenyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
4-Benzoyl-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-5-(4-methoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
4-Benzoyl-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-5-(4-méthoxyphényl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
MFCD01821505
(5S)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
1-(3-(1H-imidazol-1-yl)propyl)-4-benzoyl-3-hydroxy-5-(4-methoxyphenyl)-1H-pyrrol-2(5H)-one
333777-25-6 [RN]
3-hydroxy-1-(3-imidazolylpropyl)-5-(4-methoxyphenyl)-4-(phenylcarbonyl)-3-pyrrolin-2-one
3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-5-(4-methoxyphenyl)-4-(phenylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 692.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 106.5±3.0 kJ/mol
    Flash Point: 372.4±31.5 °C
    Index of Refraction: 1.636
    Molar Refractivity: 117.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.72
    ACD/LogD (pH 5.5): -0.22
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.75
    ACD/LogD (pH 7.4): -0.70
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 85 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 51.2±7.0 dyne/cm
    Molar Volume: 328.4±7.0 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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-018  (Modified Grain method)
    Subcooled liquid VP: 2.11E-015 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):  34.02
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.06 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Acrylamides
       Vinyl/Allyl Alcohols
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.327E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -15.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1845
   Biowin2 (Non-Linear Model)     :   0.9888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3238  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3084
   Biowin6 (MITI Non-Linear Model):   0.0781
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7084
 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):  2.81E-013 Pa (2.11E-015 mm Hg)
  Log Koa (Koawin est  ): 17.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E+007 
       Octanol/air (Koa) model:  6.15E+004 
   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 = 105.4620 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.217 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    :  1643
      Log Koc:  3.216 

 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 = 0.124 (BCF = 1.331)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.484E+013  hours   (3.535E+012 days)
    Half-Life from Model Lake : 9.255E+014  hours   (3.856E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       0.0534          2.21         1000       
   Water     23.6            900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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