ChemSpider 2D Image | 3-[5-(2-Thienyl)-1,2,4-oxadiazol-3-yl]pyridine | C11H7N3OS

3-[5-(2-Thienyl)-1,2,4-oxadiazol-3-yl]pyridine

  • Molecular FormulaC11H7N3OS
  • Average mass229.258 Da
  • Monoisotopic mass229.030975 Da
  • ChemSpider ID612758

More details:

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

3-(5-Thiophen-2-yl-[1,2,4]oxadiazol-3-yl)-pyridine
3-[5-(2-Thienyl)-1,2,4-oxadiazol-3-yl]pyridin [German] [ACD/IUPAC Name]
3-[5-(2-Thienyl)-1,2,4-oxadiazol-3-yl]pyridine [ACD/IUPAC Name]
3-[5-(2-Thiényl)-1,2,4-oxadiazol-3-yl]pyridine [French] [ACD/IUPAC Name]
Pyridine, 3-[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]- [ACD/Index Name]
3-[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]pyridine
330459-36-4 [RN]
3-pyridin-3-yl-5-thiophen-2-yl-1,2,4-oxadiazole

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

BAS 01206662 [DBID]
ChemDiv3_003548 [DBID]
ZINC00085398 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 421.7±51.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 65.0±3.0 kJ/mol
    Flash Point: 208.8±30.4 °C
    Index of Refraction: 1.620
    Molar Refractivity: 60.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.68
    ACD/LogD (pH 5.5): 2.35
    ACD/BCF (pH 5.5): 35.70
    ACD/KOC (pH 5.5): 449.75
    ACD/LogD (pH 7.4): 2.35
    ACD/BCF (pH 7.4): 35.70
    ACD/KOC (pH 7.4): 449.79
    Polar Surface Area: 80 Å2
    Polarizability: 23.9±0.5 10-24cm3
    Surface Tension: 57.5±3.0 dyne/cm
    Molar Volume: 171.9±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.24E-007  (Modified Grain method)
    Subcooled liquid VP: 1.93E-005 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):  758.8
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14780 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.84E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.276E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -8.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4838
   Biowin2 (Non-Linear Model)     :   0.1318
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4784  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4982  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0541
   Biowin6 (MITI Non-Linear Model):   0.0239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8091
 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):  0.00257 Pa (1.93E-005 mm Hg)
  Log Koa (Koawin est  ): 10.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00117 
       Octanol/air (Koa) model:  0.00462 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0404 
       Mackay model           :  0.0853 
       Octanol/air (Koa) model:  0.27 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.1987 E-12 cm3/molecule-sec
      Half-Life =     0.505 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.055 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0629 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7523
      Log Koc:  3.876 

 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 = 0.749 (BCF = 5.612)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  9.84E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.009E+006  hours   (3.754E+005 days)
    Half-Life from Model Lake : 9.828E+007  hours   (4.095E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.00104         12.1         1000       
   Water     25.3            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.36e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement