ChemSpider 2D Image | 2-{[5-(2-Methyl-3-furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(1-piperidinyl)ethanone | C14H17N3O3S

2-{[5-(2-Methyl-3-furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(1-piperidinyl)ethanone

  • Molecular FormulaC14H17N3O3S
  • Average mass307.368 Da
  • Monoisotopic mass307.099060 Da
  • ChemSpider ID2808704

More details:

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

2-{[5-(2-Methyl-3-furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(1-piperidinyl)ethanon [German] [ACD/IUPAC Name]
2-{[5-(2-Methyl-3-furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(1-piperidinyl)ethanone [ACD/IUPAC Name]
2-{[5-(2-Méthyl-3-furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(1-pipéridinyl)éthanone [French] [ACD/IUPAC Name]
2-{[5-(2-Methyl-3-furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(piperidin-1-yl)ethanone
Ethanone, 2-[[5-(2-methyl-3-furanyl)-1,3,4-oxadiazol-2-yl]thio]-1-(1-piperidinyl)- [ACD/Index Name]
1-({[5-(2-methyl-3-furyl)-1,3,4-oxadiazol-2-yl]thio}acetyl)piperidine
2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
2-[5-(2-Methyl-furan-3-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-piperidin-1-yl-ethanone
2-{[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(piperidin-1-yl)ethanone
5-(2-methyl-3-furyl)-1,3,4-oxadiazol-2-yl 2-oxo-2-(1-piperidinyl)ethyl sulfide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04735840 [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: 499.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.8±3.0 kJ/mol
    Flash Point: 256.1±31.5 °C
    Index of Refraction: 1.605
    Molar Refractivity: 79.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.27
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 19.23
    ACD/KOC (pH 5.5): 288.86
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 19.23
    ACD/KOC (pH 7.4): 288.86
    Polar Surface Area: 98 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 64.7±5.0 dyne/cm
    Molar Volume: 229.3±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-009  (Modified Grain method)
    Subcooled liquid VP: 1.48E-007 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):  382.8
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3000.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.293E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -12.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8660
   Biowin2 (Non-Linear Model)     :   0.8713
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3909  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5412  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1303
   Biowin6 (MITI Non-Linear Model):   0.0355
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8685
 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):  1.97E-005 Pa (1.48E-007 mm Hg)
  Log Koa (Koawin est  ): 14.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.152 
       Octanol/air (Koa) model:  57.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.846 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.5086 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.031 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.885 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.102E+004
      Log Koc:  4.042 

 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 = 0.619 (BCF = 4.161)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.926E+011  hours   (8.024E+009 days)
    Half-Life from Model Lake : 2.101E+012  hours   (8.754E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       5.05e-007       2.06         1000       
   Water     28.7            900          1000       
   Soil      71.2            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.28e+003 hr

    Click to predict properties on the Chemicalize site


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