Found 101 results

Search term: MF = 'C_{19}H_{16}FN_{5}O_{2}S_{2}'
ChemSpider 2D Image | 5-[({4-Allyl-5-[(2-fluorophenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]-3-(2-thienyl)-1,2,4-oxadiazole | C19H16FN5O2S2

5-[({4-Allyl-5-[(2-fluorophenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]-3-(2-thienyl)-1,2,4-oxadiazole

  • Molecular FormulaC19H16FN5O2S2
  • Average mass429.491 Da
  • Monoisotopic mass429.072937 Da
  • ChemSpider ID11035908

More details:

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

1,2,4-Oxadiazole, 5-[[[5-[(2-fluorophenoxy)methyl]-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]methyl]-3-(2-thienyl)- [ACD/Index Name]
5-[({4-Allyl-5-[(2-fluorophenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]-3-(2-thienyl)-1,2,4-oxadiazole [ACD/IUPAC Name]
5-[({4-Allyl-5-[(2-fluorophénoxy)méthyl]-4H-1,2,4-triazol-3-yl}sulfanyl)méthyl]-3-(2-thiényl)-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
5-[({4-Allyl-5-[(2-fluorphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]-3-(2-thienyl)-1,2,4-oxadiazol [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 647.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.5±3.0 kJ/mol
Flash Point: 345.4±34.3 °C
Index of Refraction: 1.692
Molar Refractivity: 114.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 319.77
ACD/KOC (pH 5.5): 2160.53
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 319.77
ACD/KOC (pH 7.4): 2160.56
Polar Surface Area: 132 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 55.2±7.0 dyne/cm
Molar Volume: 297.9±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.27E-012  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  0.1646
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8685 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.496E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -11.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1350
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7850  (months      )
   Biowin4 (Primary Survey Model) :   3.3187  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3389
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1368
 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):  1.85E-007 Pa (1.39E-009 mm Hg)
  Log Koa (Koawin est  ): 16.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.2 
       Octanol/air (Koa) model:  3.55E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.1309 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.884 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.87E+006
      Log Koc:  6.588 

 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 = 2.984 (BCF = 963.5)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.19E+010  hours   (4.957E+008 days)
    Half-Life from Model Lake : 1.298E+011  hours   (5.407E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.000424        3.24         1000       
   Water     6.95            1.44e+003    1000       
   Soil      80              2.88e+003    1000       
   Sediment  13              1.3e+004     0          
     Persistence Time: 3.27e+003 hr

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