ChemSpider 2D Image | Ethyl 2-piperidinylacetate | C9H17NO2

Ethyl 2-piperidinylacetate

  • Molecular FormulaC9H17NO2
  • Average mass171.237 Da
  • Monoisotopic mass171.125931 Da
  • ChemSpider ID386514

More details:






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

2739-99-3 [RN]
2-Piperidineacetic acid, ethyl ester [ACD/Index Name]
2-Pipéridinylacétate d'éthyle [French] [ACD/IUPAC Name]
7511-13-9 [RN]
Ethyl 2-(2-Piperidyl)acetate
Ethyl 2-(piperidin-2-yl)acetate
Ethyl 2-piperidinylacetate [ACD/IUPAC Name]
Ethyl Piperidin-2-ylacetate
Ethyl-2-piperidinylacetat [German] [ACD/IUPAC Name]
MFCD09752674 [MDL number]
More...

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

CCRIS 4693 [DBID]
NSC405969 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-11273]
    • Safety:

      20/21/22 Novochemy [NC-11273]
      20/21/36/37/39 Novochemy [NC-11273]
      GHS07; GHS09 Novochemy [NC-11273]
      H332; H403 Novochemy [NC-11273]
      P309+P311; P211; P242 Novochemy [NC-11273]
      Warning Novochemy [NC-11273]
      Xn Novochemy [NC-11273]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 232.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.0±3.0 kJ/mol
Flash Point: 94.6±19.8 °C
Index of Refraction: 1.443
Molar Refractivity: 46.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): -1.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 38 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 176.6±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0185  (Modified Grain method)
    Subcooled liquid VP: 0.0284 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):  2.469e+004
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88533 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.20E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.688E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -5.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9940
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9854  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8729  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7703
   Biowin6 (MITI Non-Linear Model):   0.8083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7170
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.79 Pa (0.0284 mm Hg)
  Log Koa (Koawin est  ): 7.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.92E-007 
       Octanol/air (Koa) model:  3.64E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.86E-005 
       Mackay model           :  6.34E-005 
       Octanol/air (Koa) model:  0.000291 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.2367 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.197 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.6E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  145.8
      Log Koc:  2.164 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.685E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.303  years  
  Kb Half-Life at pH 7:      13.034  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.561 (BCF = 3.639)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  7.2E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.064E+004  hours   (443.4 days)
    Half-Life from Model Lake : 1.162E+005  hours   (4842 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.244           2.39         1000       
   Water     35              360          1000       
   Soil      64.7            720          1000       
   Sediment  0.0903          3.24e+003    0          
     Persistence Time: 421 hr




                    

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