ChemSpider 2D Image | Ethyl (4-{6-hydroxy-4-oxo-5-[(2-phenylethyl)sulfanyl]-4H-pyran-2-yl}phenoxy)acetate | C23H22O6S

Ethyl (4-{6-hydroxy-4-oxo-5-[(2-phenylethyl)sulfanyl]-4H-pyran-2-yl}phenoxy)acetate

  • Molecular FormulaC23H22O6S
  • Average mass426.482 Da
  • Monoisotopic mass426.113708 Da
  • ChemSpider ID407603

More details:

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

(4-{6-Hydroxy-4-oxo-5-[(2-phényléthyl)sulfanyl]-4H-pyran-2-yl}phénoxy)acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[4-[6-hydroxy-4-oxo-5-[(2-phenylethyl)thio]-4H-pyran-2-yl]phenoxy]-, ethyl ester [ACD/Index Name]
Ethyl (4-{6-hydroxy-4-oxo-5-[(2-phenylethyl)sulfanyl]-4H-pyran-2-yl}phenoxy)acetate [ACD/IUPAC Name]
Ethyl-(4-{6-hydroxy-4-oxo-5-[(2-phenylethyl)sulfanyl]-4H-pyran-2-yl}phenoxy)acetat [German] [ACD/IUPAC Name]
4-Hydroxy-3-(phenylethylthio)-6-[4-[(ethoxycabonyl)methoxy]phenyl]-2-pyranone

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

AIDS033471 [DBID]
AIDS-033471 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 609.7±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: 322.5±31.5 °C
Index of Refraction: 1.635
Molar Refractivity: 114.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 21.68
ACD/KOC (pH 5.5): 159.35
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.75
Polar Surface Area: 107 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 60.4±5.0 dyne/cm
Molar Volume: 319.9±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-015  (Modified Grain method)
    Subcooled liquid VP: 7.31E-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):  1.237
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30753 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.220E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -14.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8516
   Biowin2 (Non-Linear Model)     :   0.9474
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4148  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5723  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4358
   Biowin6 (MITI Non-Linear Model):   0.1198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1680
 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):  9.75E-011 Pa (7.31E-013 mm Hg)
  Log Koa (Koawin est  ): 17.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.08E+004 
       Octanol/air (Koa) model:  1.63E+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 = 109.3547 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.174 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec
      Half-Life =     0.273 Days (at 7E11 mol/cm3)
      Half-Life =      6.549 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    :  119.2
      Log Koc:  2.076 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.205E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.908  days   
  Kb Half-Life at pH 7:      19.076  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.211 (BCF = 162.6)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.446E+012  hours   (2.269E+011 days)
    Half-Life from Model Lake : 5.942E+013  hours   (2.476E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       0.00316         1.73         1000       
   Water     11.5            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.62            8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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