ChemSpider 2D Image | 4-[4-(Allyloxy)benzoyl]-1-(2-furylmethyl)-3-hydroxy-5-(4-isopropylphenyl)-1,5-dihydro-2H-pyrrol-2-one | C28H27NO5

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

  • Molecular FormulaC28H27NO5
  • Average mass457.518 Da
  • Monoisotopic mass457.188934 Da
  • ChemSpider ID12276211

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-5-[4-(1-methylethyl)phenyl]-4-[4-(2-propen-1-yloxy)benzoyl]- [ACD/Index Name]
4-[4-(Allyloxy)benzoyl]-1-(2-furylmethyl)-3-hydroxy-5-(4-isopropylphenyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
4-[4-(Allyloxy)benzoyl]-1-(2-furylmethyl)-3-hydroxy-5-(4-isopropylphenyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
4-[4-(Allyloxy)benzoyl]-1-(2-furylméthyl)-3-hydroxy-5-(4-isopropylphényl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
1-(2-furylmethyl)-3-hydroxy-5-[4-(methylethyl)phenyl]-4-[(4-prop-2-enyloxyphenyl)carbonyl]-3-pyrrolin-2-one
1-(furan-2-ylmethyl)-3-hydroxy-5-[4-(propan-2-yl)phenyl]-4-{[4-(prop-2-en-1-yloxy)phenyl]carbonyl}-1,5-dihydro-2H-pyrrol-2-one
1-[(furan-2-yl)methyl]-3-hydroxy-4-[4-(prop-2-en-1-yloxy)benzoyl]-5-[4-(propan-2-yl)phenyl]-2,5-dihydro-1H-pyrrol-2-one
4-(4-(allyloxy)benzoyl)-1-(furan-2-ylmethyl)-3-hydroxy-5-(4-isopropylphenyl)-1H-pyrrol-2(5H)-one
879192-10-6 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 657.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.6±3.0 kJ/mol
Flash Point: 351.2±31.5 °C
Index of Refraction: 1.619
Molar Refractivity: 128.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.06
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 85.77
ACD/KOC (pH 5.5): 426.49
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 1.48
ACD/KOC (pH 7.4): 7.36
Polar Surface Area: 80 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 367.0±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-017  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  0.1094
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028568 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 :   1.51E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.009E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -13.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0920
   Biowin2 (Non-Linear Model)     :   0.9366
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1384  (months      )
   Biowin4 (Primary Survey Model) :   3.5089  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0357
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2720
 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):  2.56E-012 Pa (1.92E-014 mm Hg)
  Log Koa (Koawin est  ): 17.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E+006 
       Octanol/air (Koa) model:  2.39E+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 = 197.6129 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.650 Hrs
   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    :  7.488E+004
      Log Koc:  4.874 

 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 = 2.144 (BCF = 139.5)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.294E+011  hours   (3.456E+010 days)
    Half-Life from Model Lake : 9.048E+012  hours   (3.77E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.0247          1.17         1000       
   Water     10              1.44e+003    1000       
   Soil      71.2            2.88e+003    1000       
   Sediment  18.8            1.3e+004     0          
     Persistence Time: 2.07e+003 hr

Click to predict properties on the Chemicalize site


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