ChemSpider 2D Image | 4-Acetyl-1-hexadecyl-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one | C29H45NO5

4-Acetyl-1-hexadecyl-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC29H45NO5
  • Average mass487.671 Da
  • Monoisotopic mass487.329773 Da
  • ChemSpider ID4308661

More details:






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

2H-Pyrrol-2-one, 4-acetyl-1-hexadecyl-1,5-dihydro-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)- [ACD/Index Name]
4-Acetyl-1-hexadecyl-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
4-Acetyl-1-hexadecyl-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
4-Acétyl-1-hexadécyl-3-hydroxy-5-(4-hydroxy-3-méthoxyphényl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
371216-97-6 [RN]
3-acetyl-1-hexadecyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 656.4±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: 350.8±31.5 °C
    Index of Refraction: 1.535
    Molar Refractivity: 139.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 18
    #Rule of 5 Violations: 1
    ACD/LogP: 7.80
    ACD/LogD (pH 5.5): 6.09
    ACD/BCF (pH 5.5): 14080.12
    ACD/KOC (pH 5.5): 16427.33
    ACD/LogD (pH 7.4): 4.32
    ACD/BCF (pH 7.4): 241.64
    ACD/KOC (pH 7.4): 281.92
    Polar Surface Area: 87 Å2
    Polarizability: 55.4±0.5 10-24cm3
    Surface Tension: 44.7±3.0 dyne/cm
    Molar Volume: 449.1±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) =  7.44
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  650.09  (Adapted Stein & Brown method)
        Melting Pt (deg C):  282.71  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.32E-018  (Modified Grain method)
        Subcooled liquid VP: 3.78E-015 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):  0.0003806
           log Kow used: 7.44 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.00052589 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 :   2.70E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.970E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  7.44  (KowWin est)
      Log Kaw used:  -13.957  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  21.397
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2472
       Biowin2 (Non-Linear Model)     :   0.9883
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5013  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8427  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6836
       Biowin6 (MITI Non-Linear Model):   0.5262
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1520
     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):  5.04E-013 Pa (3.78E-015 mm Hg)
      Log Koa (Koawin est  ): 21.397
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.95E+006 
           Octanol/air (Koa) model:  6.12E+008 
       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 = 115.4701 E-12 cm3/molecule-sec
          Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.112 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     3.071250 E-17 cm3/molecule-sec
          Half-Life =     0.373 Days (at 7E11 mol/cm3)
          Half-Life =      8.955 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    :  1.408E+005
          Log Koc:  5.149 
    
     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 = 2.708 (BCF = 510.4)
           log Kow used: 7.44 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.7E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.789E+012  hours   (1.995E+011 days)
        Half-Life from Model Lake : 5.224E+013  hours   (2.177E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:              93.97  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.19  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       0.0235          1.78         1000       
       Water     1.95            900          1000       
       Soil      30              1.8e+003     1000       
       Sediment  68              8.1e+003     0          
         Persistence Time: 3.17e+003 hr
    
    
    
    
                        

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