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ChemSpider 2D Image | 4-(2-Furoyl)-3-hydroxy-1-(3-methoxypropyl)-5-(3-phenoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one | C25H23NO6

4-(2-Furoyl)-3-hydroxy-1-(3-methoxypropyl)-5-(3-phenoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC25H23NO6
  • Average mass433.453 Da
  • Monoisotopic mass433.152527 Da
  • ChemSpider ID2399831

More details:

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

2H-Pyrrol-2-one, 4-(2-furanylcarbonyl)-1,5-dihydro-3-hydroxy-1-(3-methoxypropyl)-5-(3-phenoxyphenyl)- [ACD/Index Name]
4-(2-Furoyl)-3-hydroxy-1-(3-methoxypropyl)-5-(3-phenoxyphenyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
4-(2-Furoyl)-3-hydroxy-1-(3-methoxypropyl)-5-(3-phenoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
4-(2-Furoyl)-3-hydroxy-1-(3-méthoxypropyl)-5-(3-phénoxyphényl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
3-(furan-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-(3-phenoxyphenyl)-2H-pyrrol-5-one
4-(2-furylcarbonyl)-3-hydroxy-1-(3-methoxypropyl)-5-(3-phenoxyphenyl)-3-pyrrolin-2-one
4-(furan-2-carbonyl)-3-hydroxy-1-(3-methoxypropyl)-5-(3-phenoxyphenyl)-2,5-dihydro-1H-pyrrol-2-one
4-(furan-2-ylcarbonyl)-3-hydroxy-1-(3-methoxypropyl)-5-(3-phenoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one
489464-61-1 [RN]

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

BAS 03539441 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 618.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.3±3.0 kJ/mol
    Flash Point: 327.6±31.5 °C
    Index of Refraction: 1.614
    Molar Refractivity: 116.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 2.01
    ACD/BCF (pH 5.5): 11.18
    ACD/KOC (pH 5.5): 99.19
    ACD/LogD (pH 7.4): 0.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.71
    Polar Surface Area: 89 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 54.7±3.0 dyne/cm
    Molar Volume: 334.1±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-016  (Modified Grain method)
    Subcooled liquid VP: 5.7E-014 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):  9.008
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.397 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 :   5.58E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.358E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -14.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8295
   Biowin2 (Non-Linear Model)     :   0.6958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2798  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6073  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2623
   Biowin6 (MITI Non-Linear Model):   0.0458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9656
 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):  7.6E-012 Pa (5.7E-014 mm Hg)
  Log Koa (Koawin est  ): 17.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95E+005 
       Octanol/air (Koa) model:  5.65E+004 
   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 = 103.7873 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.237 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    :  1522
      Log Koc:  3.182 

 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 = 0.554 (BCF = 3.583)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  5.58E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.185E+013  hours   (9.102E+011 days)
    Half-Life from Model Lake : 2.383E+014  hours   (9.93E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       0.0111          2.24         1000       
   Water     15              900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.188           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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