ChemSpider 2D Image | 3-[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine | C13H14ClN3O

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

  • Molecular FormulaC13H14ClN3O
  • Average mass263.723 Da
  • Monoisotopic mass263.082550 Da
  • ChemSpider ID17604756

More details:

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

3-[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine [ACD/IUPAC Name]
3-[3-(4-Chlorophényl)-1,2,4-oxadiazol-5-yl]pipéridine [French] [ACD/IUPAC Name]
3-[3-(4-Chlorphenyl)-1,2,4-oxadiazol-5-yl]piperidin [German] [ACD/IUPAC Name]
Piperidine, 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]- [ACD/Index Name]
3-[3-(4-Chloro-phenyl)-[1,2,4]oxadiazol-5-yl]-piperidine
958712-85-1 [RN]
MFCD11122317
SEN205A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 415.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 205.1±31.5 °C
Index of Refraction: 1.559
Molar Refractivity: 68.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.37
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 4.58
ACD/KOC (pH 7.4): 41.16
Polar Surface Area: 51 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 213.1±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.81E-007  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  1205
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2414.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.961E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -7.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6481
   Biowin2 (Non-Linear Model)     :   0.2564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3594  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2767  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0690
   Biowin6 (MITI Non-Linear Model):   0.0198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3320
 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):  0.00221 Pa (1.66E-005 mm Hg)
  Log Koa (Koawin est  ): 10.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00136 
       Octanol/air (Koa) model:  0.00697 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0467 
       Mackay model           :  0.0978 
       Octanol/air (Koa) model:  0.358 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.1182 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.349 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0722 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.268E+004
      Log Koc:  4.103 

 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 = 1.305 (BCF = 20.2)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.772E+006  hours   (1.155E+005 days)
    Half-Life from Model Lake : 3.024E+007  hours   (1.26E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       0.00288         2.7          1000       
   Water     15.3            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.151           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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