ChemSpider 2D Image | 3-Hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(5-methyl-2-furoyl)-1-(2-phenylethyl)-1,5-dihydro-2H-pyrrol-2-one | C25H23NO6

3-Hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(5-methyl-2-furoyl)-1-(2-phenylethyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC25H23NO6
  • Average mass433.453 Da
  • Monoisotopic mass433.152527 Da
  • ChemSpider ID569112

More details:






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

2H-Pyrrol-2-one, 1,5-dihydro-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-[(5-methyl-2-furanyl)carbonyl]-1-(2-phenylethyl)- [ACD/Index Name]
3-Hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(5-methyl-2-furoyl)-1-(2-phenylethyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
3-Hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(5-methyl-2-furoyl)-1-(2-phenylethyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
3-Hydroxy-5-(4-hydroxy-3-méthoxyphényl)-4-(5-méthyl-2-furoyl)-1-(2-phényléthyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
3-Hydroxy-5-(4-hydroxy-3-methoxy-phenyl)-4-(5-methyl-furan-2-carbonyl)-1-phenethyl-1,5-dihydro-pyrrol-2-one
3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(5-methylfuran-2-carbonyl)-1-(2-phenylethyl)-2,5-dihydro-1H-pyrrol-2-one
3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-[(5-methyl(2-furyl))carbonyl]-1-(2-phenylethyl)-3-pyrrolin-2-one
3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-[(5-methylfuran-2-yl)carbonyl]-1-(2-phenylethyl)-1,5-dihydro-2H-pyrrol-2-one
4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-1-(2-phenylethyl)-2H-pyrrol-5-one
607336-74-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05885151 [DBID]
MLS000033824 [DBID]
SMR000013497 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 671.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.6±3.0 kJ/mol
Flash Point: 359.7±31.5 °C
Index of Refraction: 1.642
Molar Refractivity: 116.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 4.14
ACD/KOC (pH 5.5): 48.69
ACD/LogD (pH 7.4): -0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 100 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 60.3±3.0 dyne/cm
Molar Volume: 323.5±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-017  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  12.89
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.118 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.00E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.141E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -17.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4020
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1951  (months      )
   Biowin4 (Primary Survey Model) :   3.5197  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1956
   Biowin6 (MITI Non-Linear Model):   0.0336
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9824
 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):  1.44E-012 Pa (1.08E-014 mm Hg)
  Log Koa (Koawin est  ): 19.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E+006 
       Octanol/air (Koa) model:  2.31E+007 
   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 = 177.0191 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.725 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    :  2.201E+004
      Log Koc:  4.343 

 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 = 0.414 (BCF = 2.594)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  9E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.354E+016  hours   (5.643E+014 days)
    Half-Life from Model Lake : 1.478E+017  hours   (6.156E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       8.22e-005       1.37         1000       
   Water     14.2            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  0.132           1.3e+004     0          
     Persistence Time: 2.4e+003 hr




                    

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