ChemSpider 2D Image | 1-(4-Fluorophenyl)-2-[(5-{2-[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]ethyl}-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone | C26H31FN2O3S

1-(4-Fluorophenyl)-2-[(5-{2-[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]ethyl}-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone

  • Molecular FormulaC26H31FN2O3S
  • Average mass470.599 Da
  • Monoisotopic mass470.203949 Da
  • ChemSpider ID3380605

More details:

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

1-(4-Fluorophenyl)-2-[(5-{2-[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]ethyl}-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone [ACD/IUPAC Name]
1-(4-Fluorophényl)-2-[(5-{2-[4-hydroxy-3,5-bis(2-méthyl-2-propanyl)phényl]éthyl}-1,3,4-oxadiazol-2-yl)sulfanyl]éthanone [French] [ACD/IUPAC Name]
1-(4-Fluorphenyl)-2-[(5-{2-[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]ethyl}-1,3,4-oxadiazol-2-yl)sulfanyl]ethanon [German] [ACD/IUPAC Name]
Ethanone, 2-[[5-[2-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]ethyl]-1,3,4-oxadiazol-2-yl]thio]-1-(4-fluorophenyl)- [ACD/Index Name]
2-({5-[2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}sulfanyl)-1-(4-fluorophenyl)ethanone
2-(5-{2-[3,5-bis(tert-butyl)-4-hydroxyphenyl]ethyl}(1,3,4-oxadiazol-2-ylthio))-1-(4-fluorophenyl)ethan-1-one
2-{5-[2-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-ethyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-1-(4-fluoro-phenyl)-ethanone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 574.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 301.0±32.9 °C
Index of Refraction: 1.589
Molar Refractivity: 129.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.33
ACD/LogD (pH 5.5): 6.14
ACD/BCF (pH 5.5): 27577.70
ACD/KOC (pH 5.5): 52497.20
ACD/LogD (pH 7.4): 6.14
ACD/BCF (pH 7.4): 27577.27
ACD/KOC (pH 7.4): 52496.39
Polar Surface Area: 102 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 54.7±5.0 dyne/cm
Molar Volume: 384.5±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) =  6.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-013  (Modified Grain method)
    Subcooled liquid VP: 2.75E-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):  0.01871
       log Kow used: 6.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.049039 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.442E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.27  (KowWin est)
  Log Kaw used:  -13.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4224
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2122  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7558  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3635
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4111
 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):  3.67E-009 Pa (2.75E-011 mm Hg)
  Log Koa (Koawin est  ): 19.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  818 
       Octanol/air (Koa) model:  1.05E+007 
   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 =  31.3215 E-12 cm3/molecule-sec
      Half-Life =     0.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.098 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.698E+006
      Log Koc:  6.568 

 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 = 2.834 (BCF = 682.8)
       log Kow used: 6.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.198E+012  hours   (4.993E+010 days)
    Half-Life from Model Lake : 1.307E+013  hours   (5.446E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.24  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       5.65e-005       8.2          1000       
   Water     0.945           4.32e+003    1000       
   Soil      57.3            8.64e+003    1000       
   Sediment  41.7            3.89e+004    0          
     Persistence Time: 1.37e+004 hr

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