ChemSpider 2D Image | NSC 49360 | C8H15NO2

NSC 49360

  • Molecular FormulaC8H15NO2
  • Average mass157.210 Da
  • Monoisotopic mass157.110275 Da
  • ChemSpider ID25608

More details:






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

15862-72-3 [RN]
2-(Ethoxycarbonyl)piperidine
239-990-6 [EINECS]
2-Pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
2-Piperidinecarboxylic acid, ethyl ester [ACD/Index Name]
DL-PIPECOLIC ACID ETHYL ESTER
ETHYL 2-PIPECOLATE
Ethyl 2-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl pipecolinate
ethyl piperidine-2-carboxylate
More...

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

198803_ALDRICH [DBID]
CCRIS 4693 [DBID]
ChemDiv3_014133 [DBID]
MFCD00134518 [DBID]
NSC49360 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy [NC-30827]
      Colorless liquid Novochemy [NC-30827]
    • Safety:

      10-36/37/38 Alfa Aesar L10532
      20/21/36/37/39 Novochemy [NC-30827]
      23-26-37 Alfa Aesar L10532
      3 Alfa Aesar L10532
      36/37/38 Novochemy [NC-30827]
      Flammable/Keep Cold SynQuest 4H58-1-87
      GHS02; GHS07 Biosynth W-107993
      GHS02; GHS07; GHS09 Novochemy [NC-30827]
      H226; H315; H319; H335 Biosynth W-107993
      H226-H315-H319-H335 Alfa Aesar L10532
      H332; H403 Novochemy [NC-30827]
      IRRITANT Alfa Aesar L10532
      IRRITANT Matrix Scientific 075772
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar L10532
      P261; P305+P351+P338 Biosynth W-107993
      P332+P313; P305+P351+P338 Novochemy [NC-30827]
      Warning Alfa Aesar L10532
      Warning Biosynth W-107993
      Warning Novochemy [NC-30827]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L10532
      Xi Abblis Chemicals AB1000789
      Xn Novochemy [NC-30827]
  • Gas Chromatography
    • Retention Index (Kovats):

      1292 (estimated with error: 89) NIST Spectra mainlib_342857, replib_238543
    • Retention Index (Normal Alkane):

      1183.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 15862723; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure -- property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 214.1±33.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.0±3.0 kJ/mol
Flash Point: 46.1±0.0 °C
Index of Refraction: 1.449
Molar Refractivity: 42.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.99
ACD/LogD (pH 5.5): -1.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.99
Polar Surface Area: 38 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 156.6±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0583  (Modified Grain method)
    Subcooled liquid VP: 0.071 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):  7.531e+004
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.799e+005 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 :   1.08E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.601E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -4.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0007
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0164  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8932  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7626
   Biowin6 (MITI Non-Linear Model):   0.8044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6910
 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):  9.47 Pa (0.071 mm Hg)
  Log Koa (Koawin est  ): 5.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17E-007 
       Octanol/air (Koa) model:  7.85E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.14E-005 
       Mackay model           :  2.54E-005 
       Octanol/air (Koa) model:  6.28E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.4643 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.484 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.84E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.71
      Log Koc:  1.907 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.474E-003  L/mol-sec
  Kb Half-Life at pH 8:      14.897  years  
  Kb Half-Life at pH 7:     148.968  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.183 (BCF = 1.523)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        681  hours   (28.37 days)
    Half-Life from Model Lake :       7534  hours   (313.9 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.406           2.97         1000       
   Water     42.7            360          1000       
   Soil      56.8            720          1000       
   Sediment  0.0886          3.24e+003    0          
     Persistence Time: 359 hr




                    

Click to predict properties on the Chemicalize site






Advertisement