ChemSpider 2D Image | 5-{[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl}-6-hydroxy-2-(propan-2-yl)-2-[2-(tetrahydrofuran-2-yl)ethyl]-2,3-dihydro-4H-pyran-4-one | C26H38O5S

5-{[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl}-6-hydroxy-2-(propan-2-yl)-2-[2-(tetrahydrofuran-2-yl)ethyl]-2,3-dihydro-4H-pyran-4-one

  • Molecular FormulaC26H38O5S
  • Average mass462.642 Da
  • Monoisotopic mass462.243988 Da
  • ChemSpider ID426643

More details:

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

4H-Pyran-4-one, 5-[[2-(1,1-dimethylethyl)-4-(hydroxymethyl)-5-methylphenyl]thio]-2,3-dihydro-6-hydroxy-2-(1-methylethyl)-2-[2-(tetrahydro-2-furanyl)ethyl]- [ACD/Index Name]
5-{[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl}-6-hydroxy-2-(propan-2-yl)-2-[2-(tetrahydrofuran-2-yl)ethyl]-2,3-dihydro-4H-pyran-4-one
6-Hydroxy-5-{[4-(hydroxymethyl)-5-methyl-2-(2-methyl-2-propanyl)phenyl]sulfanyl}-2-isopropyl-2-[2-(tetrahydro-2-furanyl)ethyl]-2,3-dihydro-4H-pyran-4-on [German] [ACD/IUPAC Name]
6-Hydroxy-5-{[4-(hydroxymethyl)-5-methyl-2-(2-methyl-2-propanyl)phenyl]sulfanyl}-2-isopropyl-2-[2-(tetrahydro-2-furanyl)ethyl]-2,3-dihydro-4H-pyran-4-one [ACD/IUPAC Name]
6-Hydroxy-5-{[4-(hydroxyméthyl)-5-méthyl-2-(2-méthyl-2-propanyl)phényl]sulfanyl}-2-isopropyl-2-[2-(tétrahydro-2-furanyl)éthyl]-2,3-dihydro-4H-pyran-4-one [French] [ACD/IUPAC Name]
3-(2-tert-Butyl-4-hydroxymethyl-5-methyl-phenylsulfanyl)-4-hydroxy-6-isopropyl-6-[2-(tetrahydro-furan-2-yl)-ethyl]-5,6-dihydro-pyran-2-one
3-[2-(Tert-butyl)-4-(hydroxymethyl)-5-methylphenylthio]-4-hydroxy-6-(methylethyl)-6-(2-oxolan-2-ylethyl)-5H-6-hydropyran-2-one

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

AIDS109112 [DBID]
AIDS-109112 [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: 556.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 290.6±30.1 °C
Index of Refraction: 1.578
Molar Refractivity: 129.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 51.18
ACD/KOC (pH 5.5): 293.24
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.07
Polar Surface Area: 101 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 50.9±5.0 dyne/cm
Molar Volume: 390.0±5.0 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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-016  (Modified Grain method)
    Subcooled liquid VP: 5.81E-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):  0.05233
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31488 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.024E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -13.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1563
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9578  (months      )
   Biowin4 (Primary Survey Model) :   3.0220  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0577
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9955
 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):  7.75E-012 Pa (5.81E-014 mm Hg)
  Log Koa (Koawin est  ): 18.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.87E+005 
       Octanol/air (Koa) model:  4.94E+005 
   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 = 215.2826 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.596 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 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    :  28.72
      Log Koc:  1.458 

 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 = 2.594 (BCF = 392.8)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.871E+011  hours   (3.28E+010 days)
    Half-Life from Model Lake : 8.586E+012  hours   (3.578E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       0.0145          0.819        1000       
   Water     7.79            1.44e+003    1000       
   Soil      61.4            2.88e+003    1000       
   Sediment  30.8            1.3e+004     0          
     Persistence Time: 2.44e+003 hr

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