ChemSpider 2D Image | 5-(2,5-Dimethoxyphenyl)-4-(4-ethoxybenzoyl)-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-1,5-dihydro-2H-pyrrol-2-one | C27H29N3O6

5-(2,5-Dimethoxyphenyl)-4-(4-ethoxybenzoyl)-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC27H29N3O6
  • Average mass491.536 Da
  • Monoisotopic mass491.205627 Da
  • ChemSpider ID12274563

More details:

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

2H-Pyrrol-2-one, 5-(2,5-dimethoxyphenyl)-4-(4-ethoxybenzoyl)-1,5-dihydro-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]- [ACD/Index Name]
5-(2,5-Dimethoxyphenyl)-4-(4-ethoxybenzoyl)-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
5-(2,5-Dimethoxyphenyl)-4-(4-ethoxybenzoyl)-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
5-(2,5-Diméthoxyphényl)-4-(4-éthoxybenzoyl)-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
1-(3-(1H-imidazol-1-yl)propyl)-5-(2,5-dimethoxyphenyl)-4-(4-ethoxybenzoyl)-3-hydroxy-1H-pyrrol-2(5H)-one
5-(2,5-dimethoxyphenyl)-4-(4-ethoxybenzoyl)-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-2,5-dihydro-1H-pyrrol-2-one
5-(2,5-dimethoxyphenyl)-4-[(4-ethoxyphenyl)carbonyl]-3-hydroxy-1-(3-imidazolylpropyl)-3-pyrrolin-2-one
5-(2,5-dimethoxyphenyl)-4-[(4-ethoxyphenyl)carbonyl]-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-1,5-dihydro-2H-pyrrol-2-one
636989-36-1 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 745.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 114.1±3.0 kJ/mol
    Flash Point: 404.6±32.9 °C
    Index of Refraction: 1.607
    Molar Refractivity: 133.9±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 0.22
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.04
    ACD/LogD (pH 7.4): -0.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.01
    Polar Surface Area: 103 Å2
    Polarizability: 53.1±0.5 10-24cm3
    Surface Tension: 47.5±7.0 dyne/cm
    Molar Volume: 387.6±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  716.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-020  (Modified Grain method)
    Subcooled liquid VP: 2.66E-017 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):  3.205
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.76163 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.047E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -21.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2850
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0218  (months      )
   Biowin4 (Primary Survey Model) :   3.6826  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5123
   Biowin6 (MITI Non-Linear Model):   0.1502
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5128
 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):  3.55E-015 Pa (2.66E-017 mm Hg)
  Log Koa (Koawin est  ): 24.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46E+008 
       Octanol/air (Koa) model:  2.54E+011 
   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 = 148.5437 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.864 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  3399
      Log Koc:  3.531 

 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 = 0.627 (BCF = 4.236)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.484E+019  hours   (3.535E+018 days)
    Half-Life from Model Lake : 9.255E+020  hours   (3.856E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       6.68e-006       0.93         1000       
   Water     11.8            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.191           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

    Click to predict properties on the Chemicalize site


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