ChemSpider 2D Image | Ethyl 3,4,4-trimethoxy-1-piperidinecarboxylate | C11H21NO5

Ethyl 3,4,4-trimethoxy-1-piperidinecarboxylate

  • Molecular FormulaC11H21NO5
  • Average mass247.288 Da
  • Monoisotopic mass247.141968 Da
  • ChemSpider ID2286645

More details:

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

1-Piperidinecarboxylic acid, 3,4,4-trimethoxy-, ethyl ester [ACD/Index Name]
281-139-6 [EINECS]
3,4,4-Triméthoxy-1-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
83863-73-4 [RN]
Ethyl 3,4,4-trimethoxy-1-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl 3,4,4-trimethoxypiperidine-1-carboxylate
Ethyl-3,4,4-trimethoxy-1-piperidincarboxylat [German] [ACD/IUPAC Name]
ETHYL-3,4,4-TRIMETHOXYPIPERIDINE-1-CARBOXYLATE
MFCD22576808 [MDL number]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 301.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.2±3.0 kJ/mol
    Flash Point: 136.2±27.9 °C
    Index of Refraction: 1.471
    Molar Refractivity: 61.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.48
    ACD/LogD (pH 5.5): 0.86
    ACD/BCF (pH 5.5): 2.64
    ACD/KOC (pH 5.5): 69.73
    ACD/LogD (pH 7.4): 0.86
    ACD/BCF (pH 7.4): 2.64
    ACD/KOC (pH 7.4): 69.73
    Polar Surface Area: 57 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 37.6±5.0 dyne/cm
    Molar Volume: 221.4±5.0 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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000732  (Modified Grain method)
    Subcooled liquid VP: 0.00252 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):  1430
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6193e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.666E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -10.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5167
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3678  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5019  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1277
   Biowin6 (MITI Non-Linear Model):   0.0461
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8828
 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):  0.336 Pa (0.00252 mm Hg)
  Log Koa (Koawin est  ): 11.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E-006 
       Octanol/air (Koa) model:  0.0787 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000322 
       Mackay model           :  0.000714 
       Octanol/air (Koa) model:  0.863 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.0378 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.565 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000518 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.265E-014  L/mol-sec
  Kb Half-Life at pH 8: 1.736E+012  years  
  Kb Half-Life at pH 7: 1.736E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.412 (BCF = 2.584)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.384E+008  hours   (1.827E+007 days)
    Half-Life from Model Lake : 4.783E+009  hours   (1.993E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       2.45e-005       3.13         1000       
   Water     34              900          1000       
   Soil      65.9            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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