ChemSpider 2D Image | (2R)-1-[3-(3-Methoxyphenoxy)propyl]-2-(3-pyridinyl)piperidinium | C20H27N2O2

(2R)-1-[3-(3-Methoxyphenoxy)propyl]-2-(3-pyridinyl)piperidinium

  • Molecular FormulaC20H27N2O2
  • Average mass327.440 Da
  • Monoisotopic mass327.206696 Da
  • ChemSpider ID6321413

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-1-[3-(3-Methoxyphenoxy)propyl]-2-(3-pyridinyl)piperidinium [ACD/IUPAC Name]
(2R)-1-[3-(3-Methoxyphenoxy)propyl]-2-(3-pyridinyl)piperidinium [German] [ACD/IUPAC Name]
(2R)-1-[3-(3-Méthoxyphénoxy)propyl]-2-(3-pyridinyl)pipéridinium [French] [ACD/IUPAC Name]
Piperidinium, 1-[3-(3-methoxyphenoxy)propyl]-2-(3-pyridinyl)-, (2R)- [ACD/Index Name]

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

ZINC06624523 [DBID]

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

Density:
Boiling Point: 483.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 246.2±28.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.27
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 19.85
ACD/KOC (pH 7.4): 137.08
Polar Surface Area: 36 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.6E-008  (Modified Grain method)
    Subcooled liquid VP: 2.24E-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):  1003
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90.752 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.255E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -10.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4961
   Biowin2 (Non-Linear Model)     :   0.2707
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8926  (months      )
   Biowin4 (Primary Survey Model) :   3.2243  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2967
   Biowin6 (MITI Non-Linear Model):   0.1116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4537
 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):  0.000299 Pa (2.24E-006 mm Hg)
  Log Koa (Koawin est  ): 13.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  20.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.266 
       Mackay model           :  0.446 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 325.6571 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.648 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.356 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.876E+005
      Log Koc:  5.273 

 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 = 2.221 (BCF = 166.4)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.877E+008  hours   (2.449E+007 days)
    Half-Life from Model Lake : 6.411E+009  hours   (2.671E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       1.24e-005       0.788        1000       
   Water     8.76            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.56            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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