ChemSpider 2D Image | 4-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-hydroxy-5-(3-hydroxyphenyl)-1-[3-(1H-imidazol-1-yl)propyl]-1,5-dihydro-2H-pyrrol-2-one | C25H23N3O6

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

  • Molecular FormulaC25H23N3O6
  • Average mass461.467 Da
  • Monoisotopic mass461.158691 Da
  • ChemSpider ID12221212

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-5-(3-hydroxyphenyl)-1-[3-(1H-imidazol-1-yl)propyl]- [ACD/Index Name]
4-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-hydroxy-5-(3-hydroxyphenyl)-1-[3-(1H-imidazol-1-yl)propyl]-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
4-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-hydroxy-5-(3-hydroxyphenyl)-1-[3-(1H-imidazol-1-yl)propyl]-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
4-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-hydroxy-5-(3-hydroxyphényl)-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)-4-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-3-hydroxy-5-(3-hydroxyphenyl)-1H-pyrrol-2(5H)-one
4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-hydroxy-5-(3-hydroxyphenyl)-1-[3-(1H-imidazol-1-yl)propyl]-2,5-dihydro-1H-pyrrol-2-one
4-(2H,3H-benzo[3,4-e]1,4-dioxin-6-ylcarbonyl)-3-hydroxy-5-(3-hydroxyphenyl)-1-(3-imidazolylpropyl)-3-pyrrolin-2-one
573975-19-6 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 790.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 120.6±3.0 kJ/mol
    Flash Point: 431.9±32.9 °C
    Index of Refraction: 1.688
    Molar Refractivity: 122.2±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.23
    ACD/LogD (pH 5.5): -0.79
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.27
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 114 Å2
    Polarizability: 48.4±0.5 10-24cm3
    Surface Tension: 60.8±7.0 dyne/cm
    Molar Volume: 320.4±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  728.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.53E-021  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  187
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  142.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.796E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -20.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2832
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2028  (months      )
   Biowin4 (Primary Survey Model) :   3.6885  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4596
   Biowin6 (MITI Non-Linear Model):   0.1526
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6374
 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):  1.52E-015 Pa (1.14E-017 mm Hg)
  Log Koa (Koawin est  ): 22.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E+009 
       Octanol/air (Koa) model:  7.05E+009 
   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 = 187.1577 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.686 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  2148
      Log Koc:  3.332 

 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 = -0.270 (BCF = 0.5373)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.81E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.301E+019  hours   (1.375E+018 days)
    Half-Life from Model Lake : 3.601E+020  hours   (1.501E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       6.53e-005       1.3          1000       
   Water     31.2            1.44e+003    1000       
   Soil      68.7            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.59e+003 hr

    Click to predict properties on the Chemicalize site


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