ChemSpider 2D Image | 5-[3-(Allyloxy)phenyl]-4-(2-furoyl)-1-(2-furylmethyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one | C23H19NO6

5-[3-(Allyloxy)phenyl]-4-(2-furoyl)-1-(2-furylmethyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC23H19NO6
  • Average mass405.400 Da
  • Monoisotopic mass405.121246 Da
  • ChemSpider ID2406140

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

2H-Pyrrol-2-one, 4-(2-furanylcarbonyl)-1-(2-furanylmethyl)-1,5-dihydro-3-hydroxy-5-[3-(2-propen-1-yloxy)phenyl]- [ACD/Index Name]
5-[3-(Allyloxy)phenyl]-4-(2-furoyl)-1-(2-furylmethyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
5-[3-(Allyloxy)phenyl]-4-(2-furoyl)-1-(2-furylmethyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
5-[3-(Allyloxy)phényl]-4-(2-furoyl)-1-(2-furylméthyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
3-(furan-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one
4-(2-furylcarbonyl)-1-(2-furylmethyl)-3-hydroxy-5-(3-prop-2-enyloxyphenyl)-3-pyrrolin-2-one
4-(furan-2-carbonyl)-1-[(furan-2-yl)methyl]-3-hydroxy-5-[3-(prop-2-en-1-yloxy)phenyl]-2,5-dihydro-1H-pyrrol-2-one
4-(furan-2-ylcarbonyl)-1-(furan-2-ylmethyl)-3-hydroxy-5-[3-(prop-2-en-1-yloxy)phenyl]-1,5-dihydro-2H-pyrrol-2-one
619273-20-0 [RN]
AC1MKAB7
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06486650 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 616.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.1±3.0 kJ/mol
    Flash Point: 326.6±31.5 °C
    Index of Refraction: 1.632
    Molar Refractivity: 106.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 1.44
    ACD/BCF (pH 5.5): 4.13
    ACD/KOC (pH 5.5): 48.59
    ACD/LogD (pH 7.4): -0.32
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 93 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 59.5±3.0 dyne/cm
    Molar Volume: 299.7±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-015  (Modified Grain method)
    Subcooled liquid VP: 6.27E-013 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):  22.87
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5615 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.74E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.248E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -13.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.950
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0622
   Biowin2 (Non-Linear Model)     :   0.9456
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3284  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6526  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1915
   Biowin6 (MITI Non-Linear Model):   0.0363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9360
 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):  8.36E-011 Pa (6.27E-013 mm Hg)
  Log Koa (Koawin est  ): 15.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E+004 
       Octanol/air (Koa) model:  2.19E+003 
   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 = 258.1057 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.837 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.337500 E-17 cm3/molecule-sec
      Half-Life =     0.490 Days (at 7E11 mol/cm3)
      Half-Life =     11.766 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    :  8220
      Log Koc:  3.915 

 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 = 0.347 (BCF = 2.225)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  7.74E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.523E+012  hours   (6.346E+010 days)
    Half-Life from Model Lake : 1.662E+013  hours   (6.923E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       0.0114          0.917        1000       
   Water     18.3            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.137           8.1e+003     0          
     Persistence Time: 1.38e+003 hr

    Click to predict properties on the Chemicalize site


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