ChemSpider 2D Image | N-(4-Fluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide | C16H12FN3O2S

N-(4-Fluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide

  • Molecular FormulaC16H12FN3O2S
  • Average mass329.349 Da
  • Monoisotopic mass329.063416 Da
  • ChemSpider ID1929662

More details:

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

Acetamide, N-(4-fluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)thio]- [ACD/Index Name]
N-(4-Fluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(4-Fluorophényl)-2-[(5-phényl-1,3,4-oxadiazol-2-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
N-(4-Fluorphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
511289-27-3 [RN]
N-(4-fluorophenyl)-2-((5-phenyl-1,3,4-oxadiazol-2-yl)thio)acetamide

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

ZINC03477886 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.652
    Molar Refractivity: 85.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.39
    ACD/LogD (pH 5.5): 2.88
    ACD/BCF (pH 5.5): 91.20
    ACD/KOC (pH 5.5): 880.16
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 91.19
    ACD/KOC (pH 7.4): 880.12
    Polar Surface Area: 93 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 67.2±5.0 dyne/cm
    Molar Volume: 233.7±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-011  (Modified Grain method)
    Subcooled liquid VP: 3.33E-009 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):  104.7
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.673 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.775E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -13.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1190
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0322  (months      )
   Biowin4 (Primary Survey Model) :   3.5963  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0003
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3465
 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):  4.44E-007 Pa (3.33E-009 mm Hg)
  Log Koa (Koawin est  ): 15.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.76 
       Octanol/air (Koa) model:  1.59E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0423 E-12 cm3/molecule-sec
      Half-Life =     0.628 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.531 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.065E+004
      Log Koc:  4.027 

 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 = 1.010 (BCF = 10.23)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  6.27E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.695E+012  hours   (7.061E+010 days)
    Half-Life from Model Lake : 1.849E+013  hours   (7.703E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       1.64e-006       15.1         1000       
   Water     18.8            1.44e+003    1000       
   Soil      81.1            2.88e+003    1000       
   Sediment  0.1             1.3e+004     0          
     Persistence Time: 2.11e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement