ChemSpider 2D Image | Ethyl 1-(2,4,5-trimethoxybenzyl)-3-piperidinecarboxylate | C18H27NO5

Ethyl 1-(2,4,5-trimethoxybenzyl)-3-piperidinecarboxylate

  • Molecular FormulaC18H27NO5
  • Average mass337.411 Da
  • Monoisotopic mass337.188934 Da
  • ChemSpider ID2115602

More details:

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

1-(2,4,5-Triméthoxybenzyl)-3-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Piperidinecarboxylic acid, 1-[(2,4,5-trimethoxyphenyl)methyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-(2,4,5-trimethoxybenzyl)-3-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl 1-(2,4,5-trimethoxybenzyl)piperidine-3-carboxylate
Ethyl-1-(2,4,5-trimethoxybenzyl)-3-piperidincarboxylat [German] [ACD/IUPAC Name]
376616-64-7 [RN]
AC1MDKQ2
AGN-PC-0JY18V
AKOS022108021
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 425.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.0±3.0 kJ/mol
    Flash Point: 210.9±28.7 °C
    Index of Refraction: 1.517
    Molar Refractivity: 91.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.32
    ACD/LogD (pH 5.5): 0.53
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.20
    ACD/LogD (pH 7.4): 2.12
    ACD/BCF (pH 7.4): 20.30
    ACD/KOC (pH 7.4): 243.48
    Polar Surface Area: 57 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 40.2±3.0 dyne/cm
    Molar Volume: 301.9±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-007  (Modified Grain method)
    Subcooled liquid VP: 5.68E-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):  310.4
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.934 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 :   1.99E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.976E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -10.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9516
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1646  (months      )
   Biowin4 (Primary Survey Model) :   3.5332  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6561
   Biowin6 (MITI Non-Linear Model):   0.4499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4640
 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):  0.000757 Pa (5.68E-006 mm Hg)
  Log Koa (Koawin est  ): 12.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00396 
       Octanol/air (Koa) model:  1.86 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.125 
       Mackay model           :  0.241 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 303.9407 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.338 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.183 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6838
      Log Koc:  3.835 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.639E-003  L/mol-sec
  Kb Half-Life at pH 8:      13.400  years  
  Kb Half-Life at pH 7:     133.996  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.449 (BCF = 28.14)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.404E+008  hours   (2.252E+007 days)
    Half-Life from Model Lake : 5.896E+009  hours   (2.457E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       0.845        1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.185           1.3e+004     0          
     Persistence Time: 2.57e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement