ChemSpider 2D Image | 5-({[4-(4-Fluorophenyl)-5-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-3-(4-methylphenyl)-1,2,4-oxadiazole | C19H16FN5OS

5-({[4-(4-Fluorophenyl)-5-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-3-(4-methylphenyl)-1,2,4-oxadiazole

  • Molecular FormulaC19H16FN5OS
  • Average mass381.427 Da
  • Monoisotopic mass381.105957 Da
  • ChemSpider ID12982384

More details:

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

1,2,4-Oxadiazole, 5-[[[4-(4-fluorophenyl)-5-methyl-4H-1,2,4-triazol-3-yl]thio]methyl]-3-(4-methylphenyl)- [ACD/Index Name]
5-({[4-(4-Fluorophenyl)-5-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-3-(4-methylphenyl)-1,2,4-oxadiazole [ACD/IUPAC Name]
5-({[4-(4-Fluorophényl)-5-méthyl-4H-1,2,4-triazol-3-yl]sulfanyl}méthyl)-3-(4-méthylphényl)-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
5-({[4-(4-Fluorphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-3-(4-methylphenyl)-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
5-[4-(4-Fluoro-phenyl)-5-methyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl]-3-p-tolyl-[1,2,4]oxadiazole

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

Density: 1.4±0.1 g/cm3
Boiling Point: 582.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 305.8±32.9 °C
Index of Refraction: 1.684
Molar Refractivity: 104.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.58
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 647.88
ACD/KOC (pH 5.5): 3581.45
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 647.92
ACD/KOC (pH 7.4): 3581.71
Polar Surface Area: 95 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 50.4±7.0 dyne/cm
Molar Volume: 276.1±7.0 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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.83E-011  (Modified Grain method)
    Subcooled liquid VP: 9.73E-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):  0.4339
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3052 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.21E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.057E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -12.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1347
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7996  (months      )
   Biowin4 (Primary Survey Model) :   3.1738  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3123
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6782
 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):  1.3E-006 Pa (9.73E-009 mm Hg)
  Log Koa (Koawin est  ): 17.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31 
       Octanol/air (Koa) model:  4.22E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5545 E-12 cm3/molecule-sec
      Half-Life =     0.609 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.312 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.192E+006
      Log Koc:  6.622 

 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 = 2.873 (BCF = 747.2)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  6.21E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.841E+011  hours   (7.672E+009 days)
    Half-Life from Model Lake : 2.009E+012  hours   (8.37E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       3.57e-006       14.6         1000       
   Water     7.34            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  10              1.3e+004     0          
     Persistence Time: 3.18e+003 hr

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