ChemSpider 2D Image | 3-Fluoro-N-{5-[4-(methylsulfanyl)phenyl]-1,3,4-oxadiazol-2-yl}benzamide | C16H12FN3O2S

3-Fluoro-N-{5-[4-(methylsulfanyl)phenyl]-1,3,4-oxadiazol-2-yl}benzamide

  • Molecular FormulaC16H12FN3O2S
  • Average mass329.349 Da
  • Monoisotopic mass329.063416 Da
  • ChemSpider ID5894821

More details:






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

3-Fluor-N-{5-[4-(methylsulfanyl)phenyl]-1,3,4-oxadiazol-2-yl}benzamid [German] [ACD/IUPAC Name]
3-Fluoro-N-{5-[4-(methylsulfanyl)phenyl]-1,3,4-oxadiazol-2-yl}benzamide [ACD/IUPAC Name]
3-Fluoro-N-{5-[4-(méthylsulfanyl)phényl]-1,3,4-oxadiazol-2-yl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-fluoro-N-[5-[4-(methylthio)phenyl]-1,3,4-oxadiazol-2-yl]- [ACD/Index Name]
3-fluoro-N-(5-(4-(methylthio)phenyl)-1,3,4-oxadiazol-2-yl)benzamide

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

ZINC05240334 [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: 1.653
Molar Refractivity: 85.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 154.85
ACD/KOC (pH 5.5): 1285.71
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 154.53
ACD/KOC (pH 7.4): 1283.08
Polar Surface Area: 93 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 67.0±5.0 dyne/cm
Molar Volume: 233.3±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.98  (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):  32.04
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.738 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.867E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -13.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0091
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0102  (months      )
   Biowin4 (Primary Survey Model) :   3.5915  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0575
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5748
 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  ): 15.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.76 
       Octanol/air (Koa) model:  2.33E+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 =  15.0708 E-12 cm3/molecule-sec
      Half-Life =     0.710 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.517 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    :  4085
      Log Koc:  3.611 

 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 = 1.473 (BCF = 29.73)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.25E+011  hours   (2.604E+010 days)
    Half-Life from Model Lake : 6.818E+012  hours   (2.841E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       3.62e-006       17           1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.194           1.3e+004     0          
     Persistence Time: 2.59e+003 hr




                    

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