ChemSpider 2D Image | 4-(5-Prop-2-ynylsulfanyl-[1,3,4]oxadiazol-2-yl)-pyridine | C10H7N3OS

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

  • Molecular FormulaC10H7N3OS
  • Average mass217.247 Da
  • Monoisotopic mass217.030975 Da
  • ChemSpider ID1287735

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

4-(5-Prop-2-ynylsulfanyl-[1,3,4]oxadiazol-2-yl)-pyridine
4-[5-(2-Propin-1-ylsulfanyl)-1,3,4-oxadiazol-2-yl]pyridin [German] [ACD/IUPAC Name]
4-[5-(2-Propyn-1-ylsulfanyl)-1,3,4-oxadiazol-2-yl]pyridine [ACD/IUPAC Name]
4-[5-(2-Propyn-1-ylsulfanyl)-1,3,4-oxadiazol-2-yl]pyridine [French] [ACD/IUPAC Name]
Pyridine, 4-[5-(2-propyn-1-ylthio)-1,3,4-oxadiazol-2-yl]- [ACD/Index Name]
2-(prop-2-yn-1-ylthio)-5-(pyridin-4-yl)-1,3,4-oxadiazole
2-prop-2-ynylsulfanyl-5-pyridin-4-yl-1,3,4-oxadiazole
2-prop-2-ynylthio-5-(4-pyridyl)-1,3,4-oxadiazole
4-[5-(2-propyn-1-ylthio)-1,3,4-oxadiazol-2-yl]pyridine
4-[5-(prop-2-yn-1-ylsulfanyl)-1,3,4-oxadiazol-2-yl]pyridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3494/0148158 [DBID]
BAS 05496294 [DBID]
ZINC01803602 [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: 387.1±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 61.1±3.0 kJ/mol
    Flash Point: 187.9±30.7 °C
    Index of Refraction: 1.636
    Molar Refractivity: 57.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 1.60
    ACD/BCF (pH 5.5): 9.61
    ACD/KOC (pH 5.5): 175.85
    ACD/LogD (pH 7.4): 1.60
    ACD/BCF (pH 7.4): 9.61
    ACD/KOC (pH 7.4): 175.85
    Polar Surface Area: 77 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 75.9±5.0 dyne/cm
    Molar Volume: 159.1±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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-006  (Modified Grain method)
    Subcooled liquid VP: 2.62E-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):  7756
       log Kow used: 0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27628 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.123E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -10.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4896
   Biowin2 (Non-Linear Model)     :   0.1526
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5049  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5156  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1146
   Biowin6 (MITI Non-Linear Model):   0.0357
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1214
 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):  0.00349 Pa (2.62E-005 mm Hg)
  Log Koa (Koawin est  ): 10.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000859 
       Octanol/air (Koa) model:  0.0193 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0301 
       Mackay model           :  0.0643 
       Octanol/air (Koa) model:  0.607 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.9280 E-12 cm3/molecule-sec
      Half-Life =     0.565 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.781 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0472 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3910
      Log Koc:  3.592 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.716E+008  hours   (1.965E+007 days)
    Half-Life from Model Lake : 5.144E+009  hours   (2.143E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.53e-005       13.5         1000       
   Water     42.8            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  0.0869          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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