ChemSpider 2D Image | PD 144418 | C18H22N2O

PD 144418

  • Molecular FormulaC18H22N2O
  • Average mass282.380 Da
  • Monoisotopic mass282.173218 Da
  • ChemSpider ID7992981

More details:

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

1,2,3,6-Tetrahydro-5-[3-(4-methylphenyl)-5-isoxazolyl]-1-propylpyridine
154130-99-1 [RN]
1-propyl-5-(3-p-tolylisoxazol-5-yl)-1,2,3,6-tetrahydropyridine
3-(4-Methylphenyl)-5-(1-Propyl-3,6-Dihydro-2h-Pyridin-5-Yl)-1,2-Oxazole
5-[3-(4-Methylphenyl)-1,2-oxazol-5-yl]-1-propyl-1,2,3,6-tetrahydropyridin [German] [ACD/IUPAC Name]
5-[3-(4-Methylphenyl)-1,2-oxazol-5-yl]-1-propyl-1,2,3,6-tetrahydropyridine [ACD/IUPAC Name]
5-[3-(4-Méthylphényl)-1,2-oxazol-5-yl]-1-propyl-1,2,3,6-tétrahydropyridine [French] [ACD/IUPAC Name]
PD 144418 [Wiki]
Pyridine, 1,2,3,6-tetrahydro-5-[3-(4-methylphenyl)-5-isoxazolyl]-1-propyl- [ACD/Index Name]
1,2,3,6-Tetrahydro-5-[3-(4-methylphenyl)-5-isoxazolyl]-1-propylpyridine oxalate
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      High affinity, selective ?1 ligand Tocris Bioscience 2606
      High affinity, selective ?1 ligand (Ki values are 0.08 and 1377 nM for ?1 and ?2 respectively). Displays no significant activity at a wide range of other receptors, ion channels and enzymes. Antagoniz es mescaline-induced scratching in mice following i.p. administration. Also attenuates cocaine-induced hyperactivity in mice. Tocris Bioscience 2606
      High affinity, selective ?1 ligand (Ki values are 0.08 and 1377 nM for ?1 and ?2 respectively). Displays no significant activity at a wide range of other receptors, ion channels and enzymes. Antagonizes mescaline-induced scratching in mice following i.p. administration. Also attenuates cocaine-induced hyperactivity in mice. Tocris Bioscience 2606
      Other Pharmacology Tocris Bioscience 2606
      Sigma Receptors Tocris Bioscience 2606
      Sigma1 Receptors Tocris Bioscience 2606

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

Density: 1.1±0.1 g/cm3
Boiling Point: 453.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 227.9±28.7 °C
Index of Refraction: 1.551
Molar Refractivity: 84.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 1.46
ACD/KOC (pH 5.5): 8.98
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 73.80
ACD/KOC (pH 7.4): 455.01
Polar Surface Area: 29 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 264.6±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.77E-007  (Modified Grain method)
    Subcooled liquid VP: 9.8E-006 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):  24.39
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.065 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.267E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -7.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4625
   Biowin2 (Non-Linear Model)     :   0.0662
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2455  (months      )
   Biowin4 (Primary Survey Model) :   3.0838  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0344
   Biowin6 (MITI Non-Linear Model):   0.0190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5488
 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):  0.00131 Pa (9.8E-006 mm Hg)
  Log Koa (Koawin est  ): 11.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0023 
       Octanol/air (Koa) model:  0.0743 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0766 
       Mackay model           :  0.155 
       Octanol/air (Koa) model:  0.856 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.5704 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.074E+005
      Log Koc:  5.705 

 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 = 2.737 (BCF = 545.7)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.223E+005  hours   (1.759E+004 days)
    Half-Life from Model Lake : 4.607E+006  hours   (1.919E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       0.00419         0.249        1000       
   Water     10.5            1.44e+003    1000       
   Soil      80.1            2.88e+003    1000       
   Sediment  9.43            1.3e+004     0          
     Persistence Time: 2.12e+003 hr

Click to predict properties on the Chemicalize site


Advertisement