ChemSpider 2D Image | ethyl 4-(2-(4-hydroxypiperidin-1-yl)ethoxy)benzoate | C16H23NO4

ethyl 4-(2-(4-hydroxypiperidin-1-yl)ethoxy)benzoate

  • Molecular FormulaC16H23NO4
  • Average mass293.358 Da
  • Monoisotopic mass293.162720 Da
  • ChemSpider ID17929336

More details:

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

4-[2-(4-Hydroxy-1-pipéridinyl)éthoxy]benzoate d'éthyle [French] [ACD/IUPAC Name]
937601-92-8 [RN]
Benzoic acid, 4-[2-(4-hydroxy-1-piperidinyl)ethoxy]-, ethyl ester [ACD/Index Name]
ethyl 4-(2-(4-hydroxypiperidin-1-yl)ethoxy)benzoate
Ethyl 4-[2-(4-hydroxy-1-piperidinyl)ethoxy]benzoate [ACD/IUPAC Name]
Ethyl-4-[2-(4-hydroxy-1-piperidinyl)ethoxy]benzoat [German] [ACD/IUPAC Name]
[937601-92-8] [RN]
1-{2-[4-(Ethoxycarbonyl)phenoxy]ethyl}-4-hydroxypiperidine
1-{2-[4-(Ethoxycarbonyl)phenoxy]ethyl}piperidin-4-ol
1-{2-[4-(Ethoxycarbonyl)phenoxy]ethyl}piperidin-4-ol, 1-{2-[4-(Ethoxycarbonyl)phenoxy]ethyl}-4-hydroxypiperidine
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 443.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.9±3.0 kJ/mol
    Flash Point: 222.1±25.9 °C
    Index of Refraction: 1.542
    Molar Refractivity: 80.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.96
    ACD/LogD (pH 5.5): -0.31
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.40
    ACD/LogD (pH 7.4): 1.39
    ACD/BCF (pH 7.4): 4.78
    ACD/KOC (pH 7.4): 70.80
    Polar Surface Area: 59 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 45.0±3.0 dyne/cm
    Molar Volume: 254.9±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-008  (Modified Grain method)
    Subcooled liquid VP: 1.96E-007 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):  3133
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22622 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 :   6.77E-014  atm-m3/mole
   Group Method:   4.35E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.294E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -11.558  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8674
   Biowin2 (Non-Linear Model)     :   0.9831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5381  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5720  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7275
   Biowin6 (MITI Non-Linear Model):   0.6445
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5801
 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):  2.61E-005 Pa (1.96E-007 mm Hg)
  Log Koa (Koawin est  ): 13.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  7.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.806 
       Mackay model           :  0.902 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.6295 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.875 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.854 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  156.9
      Log Koc:  2.196 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.183E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.856  years  
  Kb Half-Life at pH 7:      18.565  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.778 (BCF = 6.003)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.305E+010  hours   (9.606E+008 days)
    Half-Life from Model Lake : 2.515E+011  hours   (1.048E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       2.58e-006       1.75         1000       
   Water     24.5            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.38e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement