Methyl (4-hydroxy-1,2,5-trimethyl-4-piperidinyl)(phenyl)acetate

Molecular FormulaC₁₇H₂₅NO₃
Average mass291.385 Da
Monoisotopic mass291.183441 Da
ChemSpider ID479406

More details:

Names and Synonyms
Database ID(s)

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

(4-Hydroxy-1,2,5-triméthyl-4-pipéridinyl)(phényl)acétate de méthyle [French] [ACD/IUPAC Name]

(4-Hydroxy-1,2,5-trimethyl-piperidin-4-yl)-phenyl-acetic acid methyl ester

4-Piperidineacetic acid, 4-hydroxy-1,2,5-trimethyl-α-phenyl-, methyl ester [ACD/Index Name]

Methyl (4-hydroxy-1,2,5-trimethyl-4-piperidinyl)(phenyl)acetate [ACD/IUPAC Name]

methyl (4-hydroxy-1,2,5-trimethylpiperidin-4-yl)(phenyl)acetate

Methyl-(4-hydroxy-1,2,5-trimethyl-4-piperidinyl)(phenyl)acetat [German] [ACD/IUPAC Name]

2-(4-hydroxy-1,2,5-trimethyl-4-piperidyl)-2-phenyl-acetic acid methyl ester

26363-79-1 [RN]

methyl 2-(4-hydroxy-1,2,5-trimethyl(4-piperidyl))-2-phenylacetate

methyl 2-(4-hydroxy-1,2,5-trimethylpiperidin-4-yl)-2-phenylacetate

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

A1355/0061148 [DBID]

BAS 01356724 [DBID]

CBDivE_001436 [DBID]

TimTec1_002153 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Experimental Physico-chemical Properties
- Experimental LogP:
  
  2.564 Vitas-M STK755580
Gas Chromatography
- Retention Index (Kovats):
  
  2141 (estimated with error: 89) NIST Spectra mainlib_260547

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

Density:	1.1±0.1 g/cm³
Boiling Point:	396.3±22.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization:	68.2±3.0 kJ/mol
Flash Point:	193.5±22.3 °C
Index of Refraction:	1.526
Molar Refractivity:	82.5±0.3 cm³
#H bond acceptors:	4
#H bond donors:	1
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	2.56
ACD/LogD (pH 5.5):	-0.20
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.07
ACD/LogD (pH 7.4):	1.43
ACD/BCF (pH 7.4):	3.98
ACD/KOC (pH 7.4):	46.04
Polar Surface Area:	50 Å²
Polarizability:	32.7±0.5 10^-24cm³
Surface Tension:	39.7±3.0 dyne/cm
Molar Volume:	268.5±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.12E-008  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  1451
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8079.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.19E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.410E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -10.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5766
   Biowin2 (Non-Linear Model)     :   0.7991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1757  (months      )
   Biowin4 (Primary Survey Model) :   3.1512  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2691
   Biowin6 (MITI Non-Linear Model):   0.0615
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2209
 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):  0.000147 Pa (1.1E-006 mm Hg)
  Log Koa (Koawin est  ): 12.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0205 
       Octanol/air (Koa) model:  2.03 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.425 
       Mackay model           :  0.621 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.1770 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.059 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.523 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  484.2
      Log Koc:  2.685 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.528E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.305  years  
  Kb Half-Life at pH 7:      23.051  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.090 (BCF = 12.31)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  6.19E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.615E+009  hours   (6.727E+007 days)
    Half-Life from Model Lake : 1.761E+010  hours   (7.339E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       7.07e-006       2.12         1000       
   Water     17.1            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 2.21e+003 hr

Click to predict properties on the Chemicalize site

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Methyl (4-hydroxy-1,2,5-trimethyl-4-piperidinyl)(phenyl)acetate

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Experimental LogP:

Retention Index (Kovats):

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