ChemSpider 2D Image | Formylpiperidine | C6H11NO

Formylpiperidine

  • Molecular FormulaC6H11NO
  • Average mass113.158 Da
  • Monoisotopic mass113.084061 Da
  • ChemSpider ID16486

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

1-formylpiperidine
1-Piperidincarbaldehyd [German] [ACD/IUPAC Name]
1-Piperidinecarbaldehyde [ACD/IUPAC Name]
1-Pipéridinecarbaldéhyde [French] [ACD/IUPAC Name]
1-Piperidinecarboxaldehyde [ACD/Index Name]
219-986-0 [EINECS]
Formylpiperidine
N-Formylpiperidin [German]
N-Formylpiperidine
Piperidin-1-carbaldehyd
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-15238 [DBID]
F17407_ALDRICH [DBID]
NSC 1066 [DBID]
NSC 404158 [DBID]
NSC1066 [DBID]
NSC404158 [DBID]
ZINC00388699 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      21/22-36/37/38 Alfa Aesar B23452
      26-36/37 Alfa Aesar B23452
      Danger Biosynth W-107211
      GHS06 Biosynth W-107211
      H302; H311; H315; H319; H335 Biosynth W-107211
      H302-H312-H315-H319-H335 Alfa Aesar B23452
      Harmful/Irritant/Store under Argon SynQuest 4H15-1-W5, 62088
      IRRITANT Matrix Scientific 058346
      P261; P280; P305+P351+P338; P312 Biosynth W-107211
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B23452
      R20/21/22,R36/37/38 SynQuest 4H15-1-W5, 62088
      S3/7,S6,S23,S24/25,S26,S36/37/39,S45 SynQuest 4H15-1-W5, 62088
      Warning Alfa Aesar B23452
      WARNING: Harmful through skin absorbtion or ingestion. Alfa Aesar B23452
      WARNING:Harmful by skin absorption/ingestion, irritates skin Alfa Aesar B23452
  • Gas Chromatography
    • Retention Index (Kovats):

      1021 (estimated with error: 89) NIST Spectra mainlib_236675, replib_250442
    • Retention Index (Normal Alkane):

      1151 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 40C (4min) => 2C/min => 90C =>4C/min =>130C => 8C/min =>250 C (10min); CAS no: 2591868; Active phase: BPX-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Machiels, D.; van Ruth, S.M.; Posthumus, M.A.; Istasse, L., Gas chromatography-olfactometry analysis of the volatile compounds of two commercial Irish beef meats, Talanta, 60, 2003, 755-764.) NIST Spectra nist ri
      1145 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; CAS no: 2591868; Active phase: DB-5; Carrier gas: H2; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Moio, L.; Dekimpe, J.; Etievant, P.; Addeo, F., Neutral volatile compounds in the raw milks from different species, J. Dairy Res., 60(2), 1993, 199-213., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; End time: 30 min; Start time: 3 min; CAS no: 2591868; Active phase: Ultra-2; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: King, M.-F.; Hamilton, B.L.; Matthews, M.A.; Rule, D.C.; Field, R.A., Isolation and identification of volatiles and condensable material in raw beef with supercritical carbon dioxide extraction, J. Agric. Food Chem., 41(11), 1993, 1974-1981.) NIST Spectra nist ri
      1134 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 2 min; Start time: 5 min; CAS no: 2591868; Active phase: SE-54; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kollmannsberger, H.; Nitz, S.; Drawert, F., UBer die Aromastoffzusammensetzung von Hochdruckextrakten. I. Pfeffer (Piper nigrum, Var. muntok), Z. Lebensm. Unters Forsch., 194, 1992, 545-551.) NIST Spectra nist ri
      1786 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 220 C; End time: 10 min; Start time: 5 min; CAS no: 2591868; Active phase: RTX-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Prososki, R.A.; Etzel, M.R.; Rankin, S.A., Solvent type affects the number, distribution, and relative quantities of volatile compounds found in sweet whey powder, J. Dairy Sci., 90, 2007, 523-531.) NIST Spectra nist ri
      1737 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 45 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 200 C; Start time: 5 min; CAS no: 2591868; Active phase: Carbowax 20M; Carrier gas: Hydrogen; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Kollmannsberger, H.; Nitz, S.; Drawert, F., UBer die Aromastoffzusammensetzung von Hochdruckextrakten. I. Pfeffer (Piper nigrum, Var. muntok), Z. Lebensm. Unters Forsch., 194, 1992, 545-551.) NIST Spectra nist ri
    • Retention Index (Linear):

      1145 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; CAS no: 2591868; Active phase: DB-5; Carrier gas: H2; Phase thickness: 1 um; Data type: Linear RI; Authors: Moio L.; Rillo L.; Ledda A.; Addeo F., Odorous constituents of ovine milk in relationship to diet, J. Dairy Sci., 79, 1996, 1322-1331.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 222.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.9±3.0 kJ/mol
Flash Point: 91.7±0.0 °C
Index of Refraction: 1.551
Molar Refractivity: 33.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.24
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.06
ACD/KOC (pH 5.5): 36.32
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.06
ACD/KOC (pH 7.4): 36.32
Polar Surface Area: 20 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 104.1±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) =  0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.115  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -30.8 deg C
    BP  (exp database):  222.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.582e+004
       log Kow used: 0.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1684e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.61E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.737E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.43  (KowWin est)
  Log Kaw used:  -5.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9038
   Biowin2 (Non-Linear Model)     :   0.9836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8949  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8899  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6008
   Biowin6 (MITI Non-Linear Model):   0.7904
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3319
 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):  14.4 Pa (0.108 mm Hg)
  Log Koa (Koawin est  ): 5.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-007 
       Octanol/air (Koa) model:  2.12E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.52E-006 
       Mackay model           :  1.67E-005 
       Octanol/air (Koa) model:  1.7E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.6072 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.161 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.21E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.44
      Log Koc:  1.266 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.43 (estimated)

 Volatilization from Water:
    Henry LC:  7.61E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8185  hours   (341.1 days)
    Half-Life from Model Lake : 8.938E+004  hours   (3724 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.576           6.32         1000       
   Water     43.8            360          1000       
   Soil      55.5            720          1000       
   Sediment  0.0822          3.24e+003    0          
     Persistence Time: 399 hr




                    

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