ChemSpider 2D Image | Ethyl 4-(4,4-dimethyl-1-piperidinyl)benzoate | C16H23NO2

Ethyl 4-(4,4-dimethyl-1-piperidinyl)benzoate

  • Molecular FormulaC16H23NO2
  • Average mass261.359 Da
  • Monoisotopic mass261.172882 Da
  • ChemSpider ID9826567

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

4-(4,4-Diméthyl-1-pipéridinyl)benzoate d'éthyle [French] [ACD/IUPAC Name]
4-(4,4-Dimethyl-piperidin-1-yl)-ben; zoic acid ethyl ester
406233-25-8 [RN]
Benzoic acid, 4-(4,4-dimethyl-1-piperidinyl)-, ethyl ester [ACD/Index Name]
Ethyl 4-(4,4-dimethyl-1-piperidinyl)benzoate [ACD/IUPAC Name]
Ethyl 4-(4,4-dimethylpiperidin-1-yl)benzoate
Ethyl 4-(4,4-dimethylpiperidino)benzenecarboxylate
Ethyl-4-(4,4-dimethyl-1-piperidinyl)benzoat [German] [ACD/IUPAC Name]
[406233-25-8] [RN]
4-(4,4-Dimethyl-piperidin-1-yl)-ben
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 376.8±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.4±3.0 kJ/mol
    Flash Point: 129.9±14.0 °C
    Index of Refraction: 1.515
    Molar Refractivity: 76.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.52
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 171.93
    ACD/KOC (pH 5.5): 824.21
    ACD/LogD (pH 7.4): 4.26
    ACD/BCF (pH 7.4): 1002.78
    ACD/KOC (pH 7.4): 4807.03
    Polar Surface Area: 30 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 35.5±3.0 dyne/cm
    Molar Volume: 254.5±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000213 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):  0.8599
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2054 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.260E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -4.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4081
   Biowin2 (Non-Linear Model)     :   0.3614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2949  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2582  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4235
   Biowin6 (MITI Non-Linear Model):   0.2498
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4756
 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):  0.0284 Pa (0.000213 mm Hg)
  Log Koa (Koawin est  ): 9.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000106 
       Octanol/air (Koa) model:  0.000596 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0038 
       Mackay model           :  0.00838 
       Octanol/air (Koa) model:  0.0455 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.5666 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.745 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00609 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1211
      Log Koc:  3.083 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.911E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.546  years  
  Kb Half-Life at pH 7:      75.456  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.246 (BCF = 1760)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      713.3  hours   (29.72 days)
    Half-Life from Model Lake :       7917  hours   (329.9 days)

 Removal In Wastewater Treatment:
    Total removal:              81.17  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.105           3.49         1000       
   Water     10.6            900          1000       
   Soil      57.9            1.8e+003     1000       
   Sediment  31.4            8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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