ChemSpider 2D Image | (1R,3R)-1-Ethyl-3-[2-hydroxy(diphenyl)acetoxy]-1-methylpiperidinium | C22H28NO3

(1R,3R)-1-Ethyl-3-[2-hydroxy(diphenyl)acetoxy]-1-methylpiperidinium

  • Molecular FormulaC22H28NO3
  • Average mass354.462 Da
  • Monoisotopic mass354.206360 Da
  • ChemSpider ID5036520

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,3R)-1-Éthyl-3-(2-hydroxy-2,2-diphénylacétoxy)-1-méthylpipéridinium [French] [ACD/IUPAC Name]
(1R,3R)-1-Ethyl-3-[2-hydroxy(diphenyl)acetoxy]-1-methylpiperidinium [German] [ACD/IUPAC Name]
(1R,3R)-1-Ethyl-3-[2-hydroxy(diphenyl)acetoxy]-1-methylpiperidinium [ACD/IUPAC Name]
Piperidinium, 1-ethyl-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1-methyl-, (1R,3R)- [ACD/Index Name]
[(1R,3R)-1-ethyl-1-methylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-di(phenyl)acetate
[(1R,3R)-1-ethyl-1-methyl-piperidin-1-ium-3-yl] 2-hydroxy-2,2-di(phenyl)acetate
[(1R,3R)-1-ethyl-1-methyl-piperidin-1-ium-3-yl] 2-hydroxy-2,2-di(phenyl)ethanoate
13473-38-6 [RN]
236-748-1 [EINECS]
2-hydroxy-2,2-di(phenyl)acetic acid [(1R,3R)-1-ethyl-1-methyl-3-piperidin-1-iumyl] ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00016378-01 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.90
ACD/LogD (pH 5.5): -0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.84
ACD/LogD (pH 7.4): -0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.85
Polar Surface Area: 47 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) =  -0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-016  (Modified Grain method)
    Subcooled liquid VP: 1.43E-013 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):  1.099e+004
       log Kow used: -0.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0409 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.655E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.32  (KowWin est)
  Log Kaw used:  -15.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8252
   Biowin2 (Non-Linear Model)     :   0.9807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3879  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4216  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2834
   Biowin6 (MITI Non-Linear Model):   0.1071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8557
 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):  1.91E-011 Pa (1.43E-013 mm Hg)
  Log Koa (Koawin est  ): 14.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E+005 
       Octanol/air (Koa) model:  208 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.7400 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.689 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8564
      Log Koc:  3.933 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.370E-004  L/mol-sec
  Kb Half-Life at pH 8:     160.285  years  
  Kb Half-Life at pH 7:    1602.846  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.988E+013  hours   (3.328E+012 days)
    Half-Life from Model Lake : 8.714E+014  hours   (3.631E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00212         5.38         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 974 hr

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