ChemSpider 2D Image | 4-Acetyl-1-hexadecyl-3-hydroxy-5-(4-methylphenyl)-1,5-dihydro-2H-pyrrol-2-one | C29H45NO3

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

  • Molecular FormulaC29H45NO3
  • Average mass455.672 Da
  • Monoisotopic mass455.339935 Da
  • ChemSpider ID2534561

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-methylphenyl)- [ACD/Index Name]
4-Acetyl-1-hexadecyl-3-hydroxy-5-(4-methylphenyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
4-Acetyl-1-hexadecyl-3-hydroxy-5-(4-methylphenyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
4-Acétyl-1-hexadécyl-3-hydroxy-5-(4-méthylphényl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
3-acetyl-1-hexadecyl-4-hydroxy-2-(4-methylphenyl)-2H-pyrrol-5-one
671769-34-9 [RN]
C29H45NO3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 616.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.1±3.0 kJ/mol
Flash Point: 326.4±31.5 °C
Index of Refraction: 1.526
Molar Refractivity: 136.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 9.30
ACD/LogD (pH 5.5): 7.73
ACD/BCF (pH 5.5): 247397.84
ACD/KOC (pH 5.5): 127815.24
ACD/LogD (pH 7.4): 5.96
ACD/BCF (pH 7.4): 4267.70
ACD/KOC (pH 7.4): 2204.86
Polar Surface Area: 58 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 442.9±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) =  8.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-016  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  5.714e-005
       log Kow used: 8.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0958e-005 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 :   4.84E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.221E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.64  (KowWin est)
  Log Kaw used:  -8.704  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0694
   Biowin2 (Non-Linear Model)     :   0.9101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4989  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7035  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5686
   Biowin6 (MITI Non-Linear Model):   0.4074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7983
 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):  1.55E-011 Pa (1.16E-013 mm Hg)
  Log Koa (Koawin est  ): 17.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+005 
       Octanol/air (Koa) model:  5.42E+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 =  85.6399 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.499 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
   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    :  1.938E+005
      Log Koc:  5.287 

 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 = 1.060 (BCF = 11.49)
       log Kow used: 8.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.84E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.582E+007  hours   (1.076E+006 days)
    Half-Life from Model Lake : 2.817E+008  hours   (1.174E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0301          2.25         1000       
   Water     1.87            900          1000       
   Soil      29.3            1.8e+003     1000       
   Sediment  68.8            8.1e+003     0          
     Persistence Time: 3.18e+003 hr




                    

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