ChemSpider 2D Image | Ethyl 1-[2-hydroxy-3,5-bis(2-methyl-2-propanyl)benzyl]-4-piperidinecarboxylate | C23H37NO3

Ethyl 1-[2-hydroxy-3,5-bis(2-methyl-2-propanyl)benzyl]-4-piperidinecarboxylate

  • Molecular FormulaC23H37NO3
  • Average mass375.545 Da
  • Monoisotopic mass375.277344 Da
  • ChemSpider ID1151208

More details:

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

1-[2-Hydroxy-3,5-bis(2-méthyl-2-propanyl)benzyl]-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[[3,5-bis(1,1-dimethylethyl)-2-hydroxyphenyl]methyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-[2-hydroxy-3,5-bis(2-methyl-2-propanyl)benzyl]-4-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl-1-[2-hydroxy-3,5-bis(2-methyl-2-propanyl)benzyl]-4-piperidincarboxylat [German] [ACD/IUPAC Name]
ethyl 1-(3,5-di-tert-butyl-2-hydroxybenzyl)-4-piperidinecarboxylate
ETHYL 1-[(3,5-DITERT-BUTYL-2-HYDROXYPHENYL)METHYL]PIPERIDINE-4-CARBOXYLATE

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

Density: 1.0±0.1 g/cm3
Boiling Point: 428.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 213.1±28.7 °C
Index of Refraction: 1.520
Molar Refractivity: 110.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 50.83
ACD/KOC (pH 5.5): 154.07
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2204.37
ACD/KOC (pH 7.4): 6681.18
Polar Surface Area: 50 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 361.7±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) =  6.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-009  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  0.5693
       log Kow used: 6.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2563 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.67E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.778E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.40  (KowWin est)
  Log Kaw used:  -9.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2856
   Biowin2 (Non-Linear Model)     :   0.0472
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8868  (months      )
   Biowin4 (Primary Survey Model) :   2.9797  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1576
   Biowin6 (MITI Non-Linear Model):   0.0194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8245
 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):  1.99E-005 Pa (1.49E-007 mm Hg)
  Log Koa (Koawin est  ): 15.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.151 
       Octanol/air (Koa) model:  2.26E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.845 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.7853 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.081 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.557E+005
      Log Koc:  5.551 

 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 = 3.781 (BCF = 6044)
       log Kow used: 6.40 (estimated)

 Volatilization from Water:
    Henry LC:  6.67E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.701E+008  hours   (7.088E+006 days)
    Half-Life from Model Lake : 1.856E+009  hours   (7.732E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.51  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       0.000132        2.16         1000       
   Water     1.7             1.44e+003    1000       
   Soil      45.7            2.88e+003    1000       
   Sediment  52.6            1.3e+004     0          
     Persistence Time: 5.74e+003 hr

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