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Search term: MXYUKLILVYORSK (Found by InChIKey (skeleton match))

ChemSpider 2D Image | (2R,6R)-2-[(2R)-2-Hydroxy-2-phenylethyl]-1-methyl-6-(2-oxo-2-phenylethyl)piperidinium | C22H28NO2

(2R,6R)-2-[(2R)-2-Hydroxy-2-phenylethyl]-1-methyl-6-(2-oxo-2-phenylethyl)piperidinium

  • Molecular FormulaC22H28NO2
  • Average mass338.463 Da
  • Monoisotopic mass338.211456 Da
  • ChemSpider ID1064809
  • Charge - Charge

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(2R,6R)-2-[(2R)-2-Hydroxy-2-phenylethyl]-1-methyl-6-(2-oxo-2-phenylethyl)piperidinium [ACD/IUPAC Name]
(2R,6R)-2-[(2R)-2-Hydroxy-2-phenylethyl]-1-methyl-6-(2-oxo-2-phenylethyl)piperidinium [German] [ACD/IUPAC Name]
(2R,6R)-2-[(2R)-2-Hydroxy-2-phényléthyl]-1-méthyl-6-(2-oxo-2-phényléthyl)pipéridinium [French] [ACD/IUPAC Name]
Piperidinium, 2-[(2R)-2-hydroxy-2-phenylethyl]-1-methyl-6-(2-oxo-2-phenylethyl)-, (2R,6R)- [ACD/Index Name]

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

ZINC01081316 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 485.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 247.5±20.4 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.71
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 1.66
ACD/KOC (pH 7.4): 11.59
Polar Surface Area: 42 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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-010  (Modified Grain method)
    MP  (exp database):  130.5 deg C
    Subcooled liquid VP: 3.64E-009 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):  48.37
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  205.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.938E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -11.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8034
   Biowin2 (Non-Linear Model)     :   0.5638
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3801  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1899  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1580
   Biowin6 (MITI Non-Linear Model):   0.0315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2915
 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):  4.85E-007 Pa (3.64E-009 mm Hg)
  Log Koa (Koawin est  ): 15.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.18 
       Octanol/air (Koa) model:  951 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.5170 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8770
      Log Koc:  3.943 

 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 = 0.687 (BCF = 4.864)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   3.1E+010  hours   (1.291E+009 days)
    Half-Life from Model Lake : 3.381E+011  hours   (1.409E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       2.1e-005        1.27         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.44            8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

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