ChemSpider 2D Image | 6-(4-Fluorophenyl)-4-hydroxy-3-[(2-isopropylphenyl)sulfanyl]-2H-pyran-2-one | C20H17FO3S

6-(4-Fluorophenyl)-4-hydroxy-3-[(2-isopropylphenyl)sulfanyl]-2H-pyran-2-one

  • Molecular FormulaC20H17FO3S
  • Average mass356.411 Da
  • Monoisotopic mass356.088257 Da
  • ChemSpider ID13780220

More details:

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

2H-Pyran-2-one, 6-(4-fluorophenyl)-4-hydroxy-3-[[2-(1-methylethyl)phenyl]thio]- [ACD/Index Name]
6-(4-Fluorophenyl)-4-hydroxy-3-[(2-isopropylphenyl)sulfanyl]-2H-pyran-2-one [ACD/IUPAC Name]
6-(4-Fluorophényl)-4-hydroxy-3-[(2-isopropylphényl)sulfanyl]-2H-pyran-2-one [French] [ACD/IUPAC Name]
6-(4-Fluorphenyl)-4-hydroxy-3-[(2-isopropylphenyl)sulfanyl]-2H-pyran-2-on [German] [ACD/IUPAC Name]
6-(4-Fluoro-phenyl)-4-hydroxy-3-(2-isopropyl-phenylsulfanyl)-pyran-2-one
6-(4-fluorophenyl)-4-hydroxy-3-{[2-(propan-2-yl)phenyl]sulfanyl}-2H-pyran-2-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL275301/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 457.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 230.3±28.7 °C
Index of Refraction: 1.646
Molar Refractivity: 97.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 33.84
ACD/KOC (pH 5.5): 205.20
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.67
Polar Surface Area: 72 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 55.7±5.0 dyne/cm
Molar Volume: 267.6±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-013  (Modified Grain method)
    Subcooled liquid VP: 5.81E-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):  1.759
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.041654 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 :   6.48E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.661E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -8.577  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.687
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1555
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2299  (months      )
   Biowin4 (Primary Survey Model) :   3.6369  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2371
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0632
 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-009 Pa (5.81E-011 mm Hg)
  Log Koa (Koawin est  ): 12.687
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  387 
       Octanol/air (Koa) model:  1.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.5881 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.073 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.720000 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.830 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    :  1.414E+004
      Log Koc:  4.150 

 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 = 2.463 (BCF = 290.3)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.48E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.706E+007  hours   (7.107E+005 days)
    Half-Life from Model Lake : 1.861E+008  hours   (7.753E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       0.0312          1.22         1000       
   Water     12.8            1.44e+003    1000       
   Soil      82.2            2.88e+003    1000       
   Sediment  5.01            1.3e+004     0          
     Persistence Time: 1.75e+003 hr

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