ChemSpider 2D Image | 4-Hydroxy-6-(1-phenyl-2-butanyl)-3-(1-phenylpropyl)-2H-pyran-2-one | C24H26O3

4-Hydroxy-6-(1-phenyl-2-butanyl)-3-(1-phenylpropyl)-2H-pyran-2-one

  • Molecular FormulaC24H26O3
  • Average mass362.461 Da
  • Monoisotopic mass362.188202 Da
  • ChemSpider ID13653256

More details:

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

2H-Pyran-2-one, 4-hydroxy-6-[1-(phenylmethyl)propyl]-3-(1-phenylpropyl)- [ACD/Index Name]
4-Hydroxy-6-(1-phenyl-2-butanyl)-3-(1-phenylpropyl)-2H-pyran-2-on [German] [ACD/IUPAC Name]
4-Hydroxy-6-(1-phenyl-2-butanyl)-3-(1-phenylpropyl)-2H-pyran-2-one [ACD/IUPAC Name]
4-Hydroxy-6-(1-phényl-2-butanyl)-3-(1-phénylpropyl)-2H-pyran-2-one [French] [ACD/IUPAC Name]
4-hydroxy-6-(1-phenylbutan-2-yl)-3-(1-phenylpropyl)-2H-pyran-2-one
6-(1-Benzyl-propyl)-4-hydroxy-3-(1-phenyl-propyl)-pyran-2-one

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

U-96988 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 518.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 206.0±22.9 °C
Index of Refraction: 1.600
Molar Refractivity: 107.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.30
ACD/LogD (pH 5.5): 5.16
ACD/BCF (pH 5.5): 3880.57
ACD/KOC (pH 5.5): 9700.32
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 79.87
ACD/KOC (pH 7.4): 199.65
Polar Surface Area: 47 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 312.9±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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-013  (Modified Grain method)
    Subcooled liquid VP: 3.11E-011 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):  0.07221
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015019 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.89E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.312E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -6.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2734
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5927  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5559  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2106
   Biowin6 (MITI Non-Linear Model):   0.0893
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0731
 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):  4.15E-009 Pa (3.11E-011 mm Hg)
  Log Koa (Koawin est  ): 12.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  723 
       Octanol/air (Koa) model:  0.499 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.4633 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.083 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   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    :  6.012E+004
      Log Koc:  4.779 

 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 = 3.680 (BCF = 4787)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  5.89E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.893E+005  hours   (7885 days)
    Half-Life from Model Lake : 2.065E+006  hours   (8.603E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.50  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       0.0129          0.586        1000       
   Water     5.8             900          1000       
   Soil      41.8            1.8e+003     1000       
   Sediment  52.4            8.1e+003     0          
     Persistence Time: 2.12e+003 hr

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