ChemSpider 2D Image | 2-{[5-(4-Fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(3-methoxyphenyl)ethanone | C17H13FN2O3S

2-{[5-(4-Fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(3-methoxyphenyl)ethanone

  • Molecular FormulaC17H13FN2O3S
  • Average mass344.360 Da
  • Monoisotopic mass344.063080 Da
  • ChemSpider ID751484

More details:

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

2-{[5-(4-Fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(3-methoxyphenyl)ethanone [ACD/IUPAC Name]
2-{[5-(4-Fluorophényl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(3-méthoxyphényl)éthanone [French] [ACD/IUPAC Name]
2-{[5-(4-Fluorphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(3-methoxyphenyl)ethanon [German] [ACD/IUPAC Name]
Ethanone, 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]thio]-1-(3-methoxyphenyl)- [ACD/Index Name]
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone
2-{[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]thio}-1-(3-methoxyphenyl)ethanone
460063-94-9 [RN]
AC1LHB4U
AGN-PC-0JX5UL
AKOS000713383
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 04363403 [DBID]
ZINC00415882 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 504.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.4±3.0 kJ/mol
    Flash Point: 259.1±32.9 °C
    Index of Refraction: 1.629
    Molar Refractivity: 88.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.87
    ACD/LogD (pH 5.5): 3.29
    ACD/BCF (pH 5.5): 185.27
    ACD/KOC (pH 5.5): 1461.86
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 185.27
    ACD/KOC (pH 7.4): 1461.86
    Polar Surface Area: 91 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 63.3±5.0 dyne/cm
    Molar Volume: 248.0±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.45E-010  (Modified Grain method)
    Subcooled liquid VP: 6.16E-008 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):  23.48
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.795 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.89E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.438E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -11.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0876
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9506  (months      )
   Biowin4 (Primary Survey Model) :   3.4193  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1336
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1948
 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):  8.21E-006 Pa (6.16E-008 mm Hg)
  Log Koa (Koawin est  ): 14.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.365 
       Octanol/air (Koa) model:  77.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.93 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.1024 E-12 cm3/molecule-sec
      Half-Life =     0.507 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.082 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9189
      Log Koc:  3.963 

 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 = 0.674 (BCF = 4.72)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.89E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.845E+010  hours   (7.686E+008 days)
    Half-Life from Model Lake : 2.012E+011  hours   (8.385E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       6.29e-006       12.2         1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.215           1.3e+004     0          
     Persistence Time: 2.62e+003 hr

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