ChemSpider 2D Image | 4-[3-(2-Thienyl)-1,2,4-oxadiazol-5-yl]piperidine | C11H13N3OS

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

  • Molecular FormulaC11H13N3OS
  • Average mass235.305 Da
  • Monoisotopic mass235.077927 Da
  • ChemSpider ID2041874

More details:

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

244272-35-3 [RN]
4-[3-(2-Thienyl)-1,2,4-oxadiazol-5-yl]piperidin [German] [ACD/IUPAC Name]
4-[3-(2-Thienyl)-1,2,4-oxadiazol-5-yl]piperidine [ACD/IUPAC Name]
4-[3-(2-Thiényl)-1,2,4-oxadiazol-5-yl]pipéridine [French] [ACD/IUPAC Name]
4-[3-(Thien-2-yl)-[1,2,4]-oxadiazol-5-yl]-piperidine
4-[3-(Thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidine
Piperidine, 4-[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]- [ACD/Index Name]
[244272-35-3] [RN]
2-(5-(4-piperidyl)-1,2,4-oxadiazol-3-yl)thiophene
4-(3-thien-2-yl-1,2,4-oxadiazol-5-yl)piperidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03426076 [DBID]
Peakdale1_002660 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 403.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 197.6±31.5 °C
Index of Refraction: 1.567
Molar Refractivity: 62.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): -1.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.77
Polar Surface Area: 79 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 190.7±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-006  (Modified Grain method)
    Subcooled liquid VP: 3.4E-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):  4349
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26467 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.168E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -7.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8440
   Biowin2 (Non-Linear Model)     :   0.7948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6288  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4830  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1392
   Biowin6 (MITI Non-Linear Model):   0.0482
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1657
 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):  0.00453 Pa (3.4E-005 mm Hg)
  Log Koa (Koawin est  ): 10.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000662 
       Octanol/air (Koa) model:  0.00329 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0233 
       Mackay model           :  0.0503 
       Octanol/air (Koa) model:  0.208 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.6851 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.160 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0368 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4246
      Log Koc:  3.628 

 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 = 0.945 (BCF = 8.806)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.564E+006  hours   (1.485E+005 days)
    Half-Life from Model Lake : 3.888E+007  hours   (1.62E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       0.00233         2.32         1000       
   Water     20.8            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.0957          8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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