ChemSpider 2D Image | 5-(4-tert-Butylphenyl)-3-hydroxy-4-(5-methyl-2-furoyl)-1-(tetrahydrofuran-2-ylmethyl)-1,5-dihydro-2H-pyrrol-2-one | C25H29NO5

5-(4-tert-Butylphenyl)-3-hydroxy-4-(5-methyl-2-furoyl)-1-(tetrahydrofuran-2-ylmethyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC25H29NO5
  • Average mass423.501 Da
  • Monoisotopic mass423.204559 Da
  • ChemSpider ID4170075

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

2H-Pyrrol-2-one, 5-[4-(1,1-dimethylethyl)phenyl]-1,5-dihydro-3-hydroxy-4-[(5-methyl-2-furanyl)carbonyl]-1-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
3-Hydroxy-4-(5-methyl-2-furoyl)-5-[4-(2-methyl-2-propanyl)phenyl]-1-(tetrahydro-2-furanylmethyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
3-Hydroxy-4-(5-methyl-2-furoyl)-5-[4-(2-methyl-2-propanyl)phenyl]-1-(tetrahydro-2-furanylmethyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
3-Hydroxy-4-(5-méthyl-2-furoyl)-5-[4-(2-méthyl-2-propanyl)phényl]-1-(tétrahydro-2-furanylméthyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
5-(4-tert-Butylphenyl)-3-hydroxy-4-(5-methyl-2-furoyl)-1-(tetrahydrofuran-2-ylmethyl)-1,5-dihydro-2H-pyrrol-2-one
2-(4-tert-butylphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one
5-(4-tert-butylphenyl)-3-hydroxy-4-(5-methyl-2-furoyl)-1-(tetrahydro-2-furanylmethyl)-1,5-dihydro-2H-pyrrol-2-one
5-(4-tert-butylphenyl)-3-hydroxy-4-(5-methylfuran-2-carbonyl)-1-[(oxolan-2-yl)methyl]-2,5-dihydro-1H-pyrrol-2-one
5-(4-tert-butylphenyl)-3-hydroxy-4-[(5-methylfuran-2-yl)carbonyl]-1-(tetrahydrofuran-2-ylmethyl)-1,5-dihydro-2H-pyrrol-2-one
5-[4-(tert-butyl)phenyl]-3-hydroxy-4-[(5-methyl(2-furyl))carbonyl]-1-(oxolan-2-ylmethyl)-3-pyrrolin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/41901083 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 609.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 95.2±3.0 kJ/mol
    Flash Point: 322.4±31.5 °C
    Index of Refraction: 1.590
    Molar Refractivity: 115.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.66
    ACD/LogD (pH 5.5): 2.48
    ACD/BCF (pH 5.5): 25.61
    ACD/KOC (pH 5.5): 179.53
    ACD/LogD (pH 7.4): 0.72
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.10
    Polar Surface Area: 80 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 342.9±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) =  3.43
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  581.61  (Adapted Stein & Brown method)
        Melting Pt (deg C):  250.72  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.95E-015  (Modified Grain method)
        Subcooled liquid VP: 5.56E-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):  2.596
           log Kow used: 3.43 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  7.697 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 :   5.36E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.186E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.43  (KowWin est)
      Log Kaw used:  -13.659  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.089
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4450
       Biowin2 (Non-Linear Model)     :   0.0144
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0509  (months      )
       Biowin4 (Primary Survey Model) :   3.3177  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1301
       Biowin6 (MITI Non-Linear Model):   0.0130
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.0270
     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):  7.41E-011 Pa (5.56E-013 mm Hg)
      Log Koa (Koawin est  ): 17.089
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.05E+004 
           Octanol/air (Koa) model:  3.01E+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 = 160.4060 E-12 cm3/molecule-sec
          Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.800 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    :  2135
          Log Koc:  3.329 
    
     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 = 1.098 (BCF = 12.52)
           log Kow used: 3.43 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.36E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.248E+012  hours   (9.366E+010 days)
        Half-Life from Model Lake : 2.452E+013  hours   (1.022E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:              11.53  percent
        Total biodegradation:        0.17  percent
        Total sludge adsorption:    11.36  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       0.00598         1.5          1000       
       Water     10.1            1.44e+003    1000       
       Soil      89.2            2.88e+003    1000       
       Sediment  0.725           1.3e+004     0          
         Persistence Time: 2.55e+003 hr
    
    
    
    
                        

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