ChemSpider 2D Image | 3-Hydroxy-5-[3-methoxy-4-(pentyloxy)phenyl]-4-(5-methyl-2-furoyl)-1-(5-methyl-1,2-oxazol-3-yl)-1,5-dihydro-2H-pyrrol-2-one | C26H28N2O7

3-Hydroxy-5-[3-methoxy-4-(pentyloxy)phenyl]-4-(5-methyl-2-furoyl)-1-(5-methyl-1,2-oxazol-3-yl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC26H28N2O7
  • Average mass480.510 Da
  • Monoisotopic mass480.189636 Da
  • ChemSpider ID2705180

More details:

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

2H-Pyrrol-2-one, 1,5-dihydro-3-hydroxy-5-[3-methoxy-4-(pentyloxy)phenyl]-4-[(5-methyl-2-furanyl)carbonyl]-1-(5-methyl-3-isoxazolyl)- [ACD/Index Name]
3-Hydroxy-5-[3-methoxy-4-(pentyloxy)phenyl]-4-(5-methyl-2-furoyl)-1-(5-methyl-1,2-oxazol-3-yl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
3-Hydroxy-5-[3-methoxy-4-(pentyloxy)phenyl]-4-(5-methyl-2-furoyl)-1-(5-methyl-1,2-oxazol-3-yl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
3-Hydroxy-5-[3-méthoxy-4-(pentyloxy)phényl]-4-(5-méthyl-2-furoyl)-1-(5-méthyl-1,2-oxazol-3-yl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
3-Hydroxy-5-(3-methoxy-4-pentyloxy-phenyl)-4-(5-methyl-furan-2-carbonyl)-1-(5-methyl-isoxazol-3-yl)-1,5-dihydro-pyrrol-2-one
3-hydroxy-5-(3-methoxy-4-pentyloxyphenyl)-4-[(5-methyl(2-furyl))carbonyl]-1-(5-methylisoxazol-3-yl)-3-pyrrolin-2-one
3-hydroxy-5-[3-methoxy-4-(pentyloxy)phenyl]-4-[(5-methylfuran-2-yl)carbonyl]-1-(5-methyl-1,2-oxazol-3-yl)-1,5-dihydro-2H-pyrrol-2-one
4-hydroxy-2-(3-methoxy-4-pentoxyphenyl)-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,2-oxazol-3-yl)-2H-pyrrol-5-one
843621-50-1 [RN]
AC1MR6TN
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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: 632.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.4±3.0 kJ/mol
    Flash Point: 336.6±31.5 °C
    Index of Refraction: 1.591
    Molar Refractivity: 126.1±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.67
    ACD/LogD (pH 5.5): 2.68
    ACD/BCF (pH 5.5): 35.86
    ACD/KOC (pH 5.5): 228.48
    ACD/LogD (pH 7.4): 0.91
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.94
    Polar Surface Area: 115 Å2
    Polarizability: 50.0±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 373.3±3.0 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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.49E-018  (Modified Grain method)
    Subcooled liquid VP: 5.62E-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):  0.97
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13608 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.534E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -14.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3761
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2530  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7534  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3995
   Biowin6 (MITI Non-Linear Model):   0.0677
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2908
 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):  7.49E-013 Pa (5.62E-015 mm Hg)
  Log Koa (Koawin est  ): 18.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4E+006 
       Octanol/air (Koa) model:  4.7E+005 
   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 = 233.5650 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.550 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    :  6562
      Log Koc:  3.817 

 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 = 1.158 (BCF = 14.4)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.177E+013  hours   (1.324E+012 days)
    Half-Life from Model Lake : 3.466E+014  hours   (1.444E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.03            1.05         1000       
   Water     15.8            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  1.14            8.1e+003     0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


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