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ChemSpider 2D Image | 2-({2-(4-Fluorophenyl)-4-[(4-fluorophenyl)sulfonyl]-1,3-oxazol-5-yl}sulfanyl)-1-phenylethanone | C23H15F2NO4S2

2-({2-(4-Fluorophenyl)-4-[(4-fluorophenyl)sulfonyl]-1,3-oxazol-5-yl}sulfanyl)-1-phenylethanone

  • Molecular FormulaC23H15F2NO4S2
  • Average mass471.496 Da
  • Monoisotopic mass471.041046 Da
  • ChemSpider ID3662687

More details:

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

2-({2-(4-Fluorophenyl)-4-[(4-fluorophenyl)sulfonyl]-1,3-oxazol-5-yl}sulfanyl)-1-phenylethanone [ACD/IUPAC Name]
2-({2-(4-Fluorophényl)-4-[(4-fluorophényl)sulfonyl]-1,3-oxazol-5-yl}sulfanyl)-1-phényléthanone [French] [ACD/IUPAC Name]
2-({2-(4-Fluorphenyl)-4-[(4-fluorphenyl)sulfonyl]-1,3-oxazol-5-yl}sulfanyl)-1-phenylethanon [German] [ACD/IUPAC Name]
Ethanone, 2-[[2-(4-fluorophenyl)-4-[(4-fluorophenyl)sulfonyl]-5-oxazolyl]thio]-1-phenyl- [ACD/Index Name]
2-((2-(4-fluorophenyl)-4-((4-fluorophenyl)sulfonyl)oxazol-5-yl)thio)-1-phenylethanone
2-[[2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-yl]sulfanyl]-1-phenylethanone
2-[4-(4-Fluoro-benzenesulfonyl)-2-(4-fluoro-phenyl)-oxazol-5-ylsulfanyl]-1-phenyl-ethanone
2-{[4-(4-fluorobenzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]sulfanyl}-1-phenylethan-1-one
850927-33-2 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 644.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.1±3.0 kJ/mol
Flash Point: 343.5±34.3 °C
Index of Refraction: 1.669
Molar Refractivity: 117.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.83
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1496.98
ACD/KOC (pH 5.5): 6522.55
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1496.98
ACD/KOC (pH 7.4): 6522.55
Polar Surface Area: 111 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 67.8±5.0 dyne/cm
Molar Volume: 315.2±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-013  (Modified Grain method)
    Subcooled liquid VP: 1.04E-010 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):  0.1775
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019036 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.077E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -14.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9620
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3429  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1771  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3818
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5522
 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):  1.39E-008 Pa (1.04E-010 mm Hg)
  Log Koa (Koawin est  ): 18.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  216 
       Octanol/air (Koa) model:  1.25E+006 
   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 =  18.6084 E-12 cm3/molecule-sec
      Half-Life =     0.575 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.898 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.455E+006
      Log Koc:  6.538 

 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 = 1.875 (BCF = 75.02)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.631E+012  hours   (4.013E+011 days)
    Half-Life from Model Lake : 1.051E+014  hours   (4.378E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       3.16e-006       13.8         1000       
   Water     3.64            4.32e+003    1000       
   Soil      91.6            8.64e+003    1000       
   Sediment  4.78            3.89e+004    0          
     Persistence Time: 8.51e+003 hr

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