ChemSpider 2D Image | Ethyl 1-(3,3-dimethylbutanoyl)-3-piperidinecarboxylate | C14H25NO3

Ethyl 1-(3,3-dimethylbutanoyl)-3-piperidinecarboxylate

  • Molecular FormulaC14H25NO3
  • Average mass255.353 Da
  • Monoisotopic mass255.183441 Da
  • ChemSpider ID3772960

More details:

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

1-(3,3-Diméthylbutanoyl)-3-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Piperidinecarboxylic acid, 1-(3,3-dimethyl-1-oxobutyl)-, ethyl ester [ACD/Index Name]
Ethyl 1-(3,3-dimethylbutanoyl)-3-piperidinecarboxylate [ACD/IUPAC Name]
ethyl 1-(3,3-dimethylbutanoyl)piperidine-3-carboxylate
Ethyl-1-(3,3-dimethylbutanoyl)-3-piperidincarboxylat [German] [ACD/IUPAC Name]
1-(3,3-Dimethyl-butyryl)-piperidine-3-carboxylic acid ethyl ester
349539-93-1 [RN]
AC1NDR81
AGN-PC-0JUPPQ
AKOS003286440
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 361.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.8±3.0 kJ/mol
    Flash Point: 172.7±25.9 °C
    Index of Refraction: 1.474
    Molar Refractivity: 69.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.52
    ACD/LogD (pH 5.5): 2.59
    ACD/BCF (pH 5.5): 55.10
    ACD/KOC (pH 5.5): 613.67
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 55.10
    ACD/KOC (pH 7.4): 613.67
    Polar Surface Area: 47 Å2
    Polarizability: 27.7±0.5 10-24cm3
    Surface Tension: 36.6±3.0 dyne/cm
    Molar Volume: 249.0±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00024 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):  112
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1463.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.206E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -7.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8264
   Biowin2 (Non-Linear Model)     :   0.9882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5087  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7603  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6823
   Biowin6 (MITI Non-Linear Model):   0.6543
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6011
 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):  0.032 Pa (0.00024 mm Hg)
  Log Koa (Koawin est  ): 10.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38E-005 
       Octanol/air (Koa) model:  0.00538 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00337 
       Mackay model           :  0.00744 
       Octanol/air (Koa) model:  0.301 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1814 E-12 cm3/molecule-sec
      Half-Life =     0.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.116 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00541 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  484.1
      Log Koc:  2.685 

 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 = 1.369 (BCF = 23.4)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.714E+006  hours   (7.14E+004 days)
    Half-Life from Model Lake : 1.869E+007  hours   (7.789E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       0.00432         8.23         1000       
   Water     14.5            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  0.172           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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