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Search term: MF = 'C_{11}H_{5}Cl_{2}N_{3}OS'
ChemSpider 2D Image | 5-Chloro-2-[5-(3-chloro-2-thienyl)-1,2,4-oxadiazol-3-yl]pyridine | C11H5Cl2N3OS

5-Chloro-2-[5-(3-chloro-2-thienyl)-1,2,4-oxadiazol-3-yl]pyridine

  • Molecular FormulaC11H5Cl2N3OS
  • Average mass298.148 Da
  • Monoisotopic mass296.953033 Da
  • ChemSpider ID8054985

More details:

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

478488-83-4 [RN]
5-(3-chlorothiophen-2-yl)-3-(5-chloropyridin-2-yl)-1,2,4-oxadiazole
5-Chlor-2-[5-(3-chlor-2-thienyl)-1,2,4-oxadiazol-3-yl]pyridin [German] [ACD/IUPAC Name]
5-Chloro-2-[5-(3-chloro-2-thienyl)-1,2,4-oxadiazol-3-yl]pyridine [ACD/IUPAC Name]
5-Chloro-2-[5-(3-chloro-2-thiényl)-1,2,4-oxadiazol-3-yl]pyridine [French] [ACD/IUPAC Name]
5-chloro-2-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]pyridine
Pyridine, 5-chloro-2-[5-(3-chloro-2-thienyl)-1,2,4-oxadiazol-3-yl]- [ACD/Index Name]
3-(5-CHLOROPYRIDIN-2-YL)-5-(3-CHLOROTHIOPHEN-2-YL)-1,2,4-OXADIAZOLE
5-chloro-2-(5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl)pyridine
5-Chloro-2-[5-(3-chloro-thiophen-2-yl)-[1,2,4]oxadiazol-3-yl]-pyridine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 458.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.1±3.0 kJ/mol
    Flash Point: 231.1±31.5 °C
    Index of Refraction: 1.636
    Molar Refractivity: 70.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.92
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 481.08
    ACD/KOC (pH 5.5): 2894.23
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 481.08
    ACD/KOC (pH 7.4): 2894.23
    Polar Surface Area: 80 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 60.1±3.0 dyne/cm
    Molar Volume: 195.8±3.0 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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.41E-008  (Modified Grain method)
    Subcooled liquid VP: 2.38E-006 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):  24.65
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  794.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.40E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.020E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -8.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0862
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9129  (months      )
   Biowin4 (Primary Survey Model) :   3.0682  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1549
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1955
 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):  0.000317 Pa (2.38E-006 mm Hg)
  Log Koa (Koawin est  ): 11.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00945 
       Octanol/air (Koa) model:  0.164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.255 
       Mackay model           :  0.431 
       Octanol/air (Koa) model:  0.929 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9770 E-12 cm3/molecule-sec
      Half-Life =     1.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.298 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.343 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.014E+004
      Log Koc:  4.304 

 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 = 1.742 (BCF = 55.17)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  5.4E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.872E+007  hours   (7.801E+005 days)
    Half-Life from Model Lake : 2.042E+008  hours   (8.51E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       0.000388        28.6         1000       
   Water     10              1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.378           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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