ChemSpider 2D Image | 3-Hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-4-(4-methylbenzoyl)-5-(3,4,5-trimethoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one | C27H29N3O6

3-Hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-4-(4-methylbenzoyl)-5-(3,4,5-trimethoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC27H29N3O6
  • Average mass491.536 Da
  • Monoisotopic mass491.205627 Da
  • ChemSpider ID12273705

More details:

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

2H-Pyrrol-2-one, 1,5-dihydro-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-4-(4-methylbenzoyl)-5-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
3-Hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-4-(4-methylbenzoyl)-5-(3,4,5-trimethoxyphenyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
3-Hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-4-(4-methylbenzoyl)-5-(3,4,5-trimethoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
3-Hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-4-(4-méthylbenzoyl)-5-(3,4,5-triméthoxyphényl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
1-(3-(1H-imidazol-1-yl)propyl)-3-hydroxy-4-(4-methylbenzoyl)-5-(3,4,5-trimethoxyphenyl)-1H-pyrrol-2(5H)-one
371144-41-1 [RN]
3-hydroxy-1-(3-imidazolylpropyl)-4-[(4-methylphenyl)carbonyl]-5-(3,4,5-trimethoxyphenyl)-3-pyrrolin-2-one
3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-4-(4-methylbenzoyl)-5-(3,4,5-trimethoxyphenyl)-2,5-dihydro-1H-pyrrol-2-one
3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-4-[(4-methylphenyl)carbonyl]-5-(3,4,5-trimethoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 729.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 111.8±3.0 kJ/mol
    Flash Point: 395.1±32.9 °C
    Index of Refraction: 1.608
    Molar Refractivity: 133.7±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.70
    ACD/LogD (pH 5.5): -0.20
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.81
    ACD/LogD (pH 7.4): -0.67
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 103 Å2
    Polarizability: 53.0±0.5 10-24cm3
    Surface Tension: 46.5±7.0 dyne/cm
    Molar Volume: 386.8±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) =  2.14

 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: 2.67E-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):  12.1
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.78235 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 :   5.43E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.071E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -17.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3396
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9470  (months      )
   Biowin4 (Primary Survey Model) :   3.6140  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4961
   Biowin6 (MITI Non-Linear Model):   0.1218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8152
 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):  3.56E-015 Pa (2.67E-017 mm Hg)
  Log Koa (Koawin est  ): 19.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43E+008 
       Octanol/air (Koa) model:  1.53E+007 
   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 = 243.6024 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.527 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    :  6178
      Log Koc:  3.791 

 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 = 0.107 (BCF = 1.279)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.391E+016  hours   (9.961E+014 days)
    Half-Life from Model Lake : 2.608E+017  hours   (1.087E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       0.0169          1.01         1000       
   Water     22.9            1.44e+003    1000       
   Soil      76.9            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 1.56e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement