ChemSpider 2D Image | Ethyl 1-{[4-(2-methyl-2-propanyl)phenoxy]acetyl}-4-piperidinecarboxylate | C20H29NO4

Ethyl 1-{[4-(2-methyl-2-propanyl)phenoxy]acetyl}-4-piperidinecarboxylate

  • Molecular FormulaC20H29NO4
  • Average mass347.449 Da
  • Monoisotopic mass347.209656 Da
  • ChemSpider ID676570

More details:

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

1-{2-[4-(2-Méthyl-2-propanyl)phénoxy]acétyl}-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[2-[4-(1,1-dimethylethyl)phenoxy]acetyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-{[4-(2-methyl-2-propanyl)phenoxy]acetyl}-4-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl-1-{[4-(2-methyl-2-propanyl)phenoxy]acetyl}-4-piperidincarboxylat [German] [ACD/IUPAC Name]
1-[2-(4-tert-Butyl-phenoxy)-acetyl]-piperidine-4-carboxylic acid ethyl ester
420823-76-3 [RN]
ethyl 1-(2-(4-(tert-butyl)phenoxy)acetyl)piperidine-4-carboxylate
ethyl 1-[(4-tert-butylphenoxy)acetyl]-4-piperidinecarboxylate
ethyl 1-[(4-tert-butylphenoxy)acetyl]piperidine-4-carboxylate
ethyl 1-[2-(4-tert-butylphenoxy)acetyl]piperidine-4-carboxylate

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

ZINC00259676 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 487.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 248.8±28.7 °C
    Index of Refraction: 1.516
    Molar Refractivity: 96.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.74
    ACD/LogD (pH 5.5): 3.94
    ACD/BCF (pH 5.5): 586.01
    ACD/KOC (pH 5.5): 3333.25
    ACD/LogD (pH 7.4): 3.94
    ACD/BCF (pH 7.4): 586.01
    ACD/KOC (pH 7.4): 3333.25
    Polar Surface Area: 56 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 41.1±3.0 dyne/cm
    Molar Volume: 318.0±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-008  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  2.536
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.853 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.977E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -9.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9144
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2471  (months      )
   Biowin4 (Primary Survey Model) :   3.7045  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6364
   Biowin6 (MITI Non-Linear Model):   0.4459
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8048
 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):  0.000151 Pa (1.13E-006 mm Hg)
  Log Koa (Koawin est  ): 13.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0199 
       Octanol/air (Koa) model:  4.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.418 
       Mackay model           :  0.614 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.3905 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.125 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.516 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7767
      Log Koc:  3.890 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.368 (BCF = 233.6)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.851E+007  hours   (3.271E+006 days)
    Half-Life from Model Lake : 8.565E+008  hours   (3.569E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.000124        4.25         1000       
   Water     8.52            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.43            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement