ChemSpider 2D Image | 4-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-5-(3-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one | C24H22N4O5

4-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-5-(3-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC24H22N4O5
  • Average mass446.455 Da
  • Monoisotopic mass446.159027 Da
  • ChemSpider ID12136086

More details:

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

2H-Pyrrol-2-one, 4-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]-1,5-dihydro-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-5-(3-pyridinyl)- [ACD/Index Name]
4-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-5-(3-pyridinyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
4-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-5-(3-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
4-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-5-(3-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-5-(pyridin-3-yl)-1,5-dihydro-2H-pyrrol-2-one
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
1-(3-(1H-imidazol-1-yl)propyl)-4-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-3-hydroxy-5-(pyridin-3-yl)-1H-pyrrol-2(5H)-one
4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-5-(pyridin-3-yl)-2,5-dihydro-1H-pyrrol-2-one
4-(2,3-Dihydro-benzo[1,4]dioxine-6-carbonyl)-3-hydroxy-1-(3-imidazol-1-yl-propyl)-5-pyridin-3-yl-1,5-dihydro-pyrrol-2-one
4-(2H,3H-benzo[3,4-e]1,4-dioxin-6-ylcarbonyl)-3-hydroxy-1-(3-imidazolylpropyl)-5-(3-pyridyl)-3-pyrrolin-2-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 764.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 116.9±3.0 kJ/mol
    Flash Point: 416.4±32.9 °C
    Index of Refraction: 1.694
    Molar Refractivity: 119.8±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.48
    ACD/LogD (pH 5.5): -1.47
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.92
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 107 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 60.6±7.0 dyne/cm
    Molar Volume: 311.8±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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  698.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.44E-020  (Modified Grain method)
    Subcooled liquid VP: 1.02E-016 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):  4916
       log Kow used: 0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  884.39 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 :   4.80E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.891E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -19.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0200
   Biowin2 (Non-Linear Model)     :   0.9470
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9654  (months      )
   Biowin4 (Primary Survey Model) :   3.6518  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4065
   Biowin6 (MITI Non-Linear Model):   0.0972
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0771
 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):  1.36E-014 Pa (1.02E-016 mm Hg)
  Log Koa (Koawin est  ): 20.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E+008 
       Octanol/air (Koa) model:  1.09E+008 
   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 = 108.8276 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.179 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    :  1326
      Log Koc:  3.123 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.577E+018  hours   (1.074E+017 days)
    Half-Life from Model Lake : 2.812E+019  hours   (1.172E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000105        2.15         1000       
   Water     43.9            1.44e+003    1000       
   Soil      56              2.88e+003    1000       
   Sediment  0.0929          1.3e+004     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


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