ChemSpider 2D Image | 5-acetyl-2,3-dihydro-1H-pyrrolizine | C9H11NO

5-acetyl-2,3-dihydro-1H-pyrrolizine

  • Molecular FormulaC9H11NO
  • Average mass149.190 Da
  • Monoisotopic mass149.084061 Da
  • ChemSpider ID459025

More details:

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

1-(2,3-Dihydro-1H-pyrrolizin-5-yl)ethanon [German] [ACD/IUPAC Name]
1-(2,3-Dihydro-1H-pyrrolizin-5-yl)ethanone [ACD/IUPAC Name]
1-(2,3-Dihydro-1H-pyrrolizin-5-yl)éthanone [French] [ACD/IUPAC Name]
55041-85-5 [RN]
5-acetyl-2,3-dihydro-1H-pyrrolizine
Ethanone, 1-(2,3-dihydro-1H-pyrrolizin-5-yl)- [ACD/Index Name]
Ethanone, 1-(2,3-dihydro-1H-pyrrolizin-5-yl)- (9CI)
1-(2,3-dihydro-1H-pyrrolizin-5-yl)ethan-1-one
1-(2,3-Dihydro-1H-pyrrolizin-5-yl)ethanone, 9CI
1-(6,7-dihydro-5H-pyrrolizin-3-yl)ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1335 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 30 C; End T: 200 C; End time: 20 min; Start time: 25 min; CAS no: 55041855; Active phase: DB-1; Data type: Normal alkane RI; Authors: Buttery, R.G.; Ling, L.C.; Stern, D.J., Studies on popcorn aroma and flavor volatiles, J. Agric. Food Chem., 45, 1997, 837-843.) NIST Spectra nist ri
      1382 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 280 C; CAS no: 55041855; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Chen, C.-W.; Lu, G.; Ho, C.-T., Generation of proline-specific Maillard compounds by the reaction of 2-deoxyglucose with proline, J. Agric. Food Chem., 45, 1997, 2996-2999.) NIST Spectra nist ri
      1354 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 12 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 225 C; Start time: 3 min; CAS no: 55041855; Active phase: OV-101; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Roberts, D.D.; Acree, T.E., Gas chromatography - olfactometry of glucose - proline Maillard reaction products, in American Chemical Society, Symposium Series -- Volume 543, American Chemical Society, Washington, 1994, 71-79.) NIST Spectra nist ri
      2033 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 200 C; Start time: 3 min; CAS no: 55041855; Active phase: Carbowax 20M; Phase thickness: 0.3 um; Data type: Normal alkane RI; Authors: Roberts, D.D.; Acree, T.E., Gas chromatography - olfactometry of glucose - proline Maillard reaction products, in American Chemical Society, Symposium Series -- Volume 543, American Chemical Society, Washington, 1994, 71-79.) NIST Spectra nist ri
      2021 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 180 C; CAS no: 55041855; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Tressl, R.; Rewicki, D.; Helak, B.; Kamperschroer, H.; Martin, N., Formation of 2,3-dihydro-1H-pyrrolizines as proline specific Maillard products, J. Agric. Food Chem., 33, 1985, 919-923., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 55041855; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Peppard, T.L.; Ramus, S.A., Use of Kovats' gas chromatographic retention indices in beer flavor studies, Am. Soc. Brew. Chem. Proc., 46(2), 1988, 26-30.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 290.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.0±3.0 kJ/mol
Flash Point: 129.5±24.0 °C
Index of Refraction: 1.599
Molar Refractivity: 43.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.41
ACD/KOC (pH 5.5): 311.94
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.41
ACD/KOC (pH 7.4): 311.94
Polar Surface Area: 22 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 42.0±7.0 dyne/cm
Molar Volume: 127.5±7.0 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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0268  (Modified Grain method)
    Subcooled liquid VP: 0.0427 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):  1405
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7663.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.744E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -5.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7380
   Biowin2 (Non-Linear Model)     :   0.7339
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7721  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5417  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3866
   Biowin6 (MITI Non-Linear Model):   0.4159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1881
 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):  5.69 Pa (0.0427 mm Hg)
  Log Koa (Koawin est  ): 7.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.27E-007 
       Octanol/air (Koa) model:  2.82E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.9E-005 
       Mackay model           :  4.22E-005 
       Octanol/air (Koa) model:  0.000226 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.4768 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.06E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  153.9
      Log Koc:  2.187 

 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 = 0.025 (BCF = 1.06)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3138  hours   (130.7 days)
    Half-Life from Model Lake : 3.433E+004  hours   (1431 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.143           1.27         1000       
   Water     31.4            360          1000       
   Soil      68.4            720          1000       
   Sediment  0.114           3.24e+003    0          
     Persistence Time: 422 hr

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