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ChemSpider 2D Image | 5-[3-(Allyloxy)phenyl]-1-(2-furylmethyl)-3-hydroxy-4-[(7-methoxy-1-benzofuran-2-yl)carbonyl]-1,5-dihydro-2H-pyrrol-2-one | C28H23NO7

5-[3-(Allyloxy)phenyl]-1-(2-furylmethyl)-3-hydroxy-4-[(7-methoxy-1-benzofuran-2-yl)carbonyl]-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC28H23NO7
  • Average mass485.485 Da
  • Monoisotopic mass485.147461 Da
  • ChemSpider ID2224307

More details:

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

2H-Pyrrol-2-one, 1-(2-furanylmethyl)-1,5-dihydro-3-hydroxy-4-[(7-methoxy-2-benzofuranyl)carbonyl]-5-[3-(2-propen-1-yloxy)phenyl]- [ACD/Index Name]
5-[3-(Allyloxy)phenyl]-1-(2-furylmethyl)-3-hydroxy-4-[(7-methoxy-1-benzofuran-2-yl)carbonyl]-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
5-[3-(Allyloxy)phenyl]-1-(2-furylmethyl)-3-hydroxy-4-[(7-methoxy-1-benzofuran-2-yl)carbonyl]-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
5-[3-(Allyloxy)phényl]-1-(2-furylméthyl)-3-hydroxy-4-[(7-méthoxy-1-benzofuran-2-yl)carbonyl]-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
1-(2-furylmethyl)-3-hydroxy-4-[(7-methoxybenzo[d]furan-2-yl)carbonyl]-5-(3-prop-2-enyloxyphenyl)-3-pyrrolin-2-one
1-(furan-2-ylmethyl)-3-hydroxy-4-[(7-methoxy-1-benzofuran-2-yl)carbonyl]-5-[3-(prop-2-en-1-yloxy)phenyl]-1,5-dihydro-2H-pyrrol-2-one
1-(furan-2-ylmethyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one
1-[(furan-2-yl)methyl]-3-hydroxy-4-(7-methoxy-1-benzofuran-2-carbonyl)-5-[3-(prop-2-en-1-yloxy)phenyl]-2,5-dihydro-1H-pyrrol-2-one

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

Density: 1.4±0.1 g/cm3
Boiling Point: 695.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.0±3.0 kJ/mol
Flash Point: 374.6±31.5 °C
Index of Refraction: 1.655
Molar Refractivity: 131.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 19.37
ACD/KOC (pH 5.5): 147.00
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.54
Polar Surface Area: 102 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 60.0±3.0 dyne/cm
Molar Volume: 357.9±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.31E-019  (Modified Grain method)
    Subcooled liquid VP: 6.24E-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):  0.6043
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.065504 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 :   4.47E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.670E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -15.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1559
   Biowin2 (Non-Linear Model)     :   0.9814
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0933  (months      )
   Biowin4 (Primary Survey Model) :   3.6142  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1571
   Biowin6 (MITI Non-Linear Model):   0.0159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9330
 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):  8.32E-014 Pa (6.24E-016 mm Hg)
  Log Koa (Koawin est  ): 19.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.61E+007 
       Octanol/air (Koa) model:  6.89E+006 
   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 = 293.4292 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.245 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    :  6.633E+004
      Log Koc:  4.822 

 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 = 1.315 (BCF = 20.66)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.886E+014  hours   (1.203E+013 days)
    Half-Life from Model Lake : 3.148E+015  hours   (1.312E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       0.0168          0.814        1000       
   Water     12.5            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  1.83            1.3e+004     0          
     Persistence Time: 1.86e+003 hr

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