ChemSpider 2D Image | 2-Pyrrolidone | C4H7NO

2-Pyrrolidone

  • Molecular FormulaC4H7NO
  • Average mass85.104 Da
  • Monoisotopic mass85.052765 Da
  • ChemSpider ID11530

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

2-Pyrrolidinon [German] [ACD/IUPAC Name]
2-Pyrrolidinone [ACD/Index Name] [ACD/IUPAC Name]
2-Pyrrolidinone [French] [ACD/Index Name] [ACD/IUPAC Name]
2-Pyrrolidone [Wiki]
616-45-5 [RN]
a-Pyrrolidone
Pyrrolidin-2-on
pyrrolidin-2-one
pyrrolidinone
PYRROLIDONE
More...

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

240338_ALDRICH [DBID]
83300_FLUKA [DBID]
CHEBI:36592 [DBID]
HSDB 2652 [DBID]
NCIOpen2_000687 [DBID]
NSC 4593 [DBID]
NSC 8413 [DBID]
NSC4593 [DBID]
NSC68259 [DBID]
NSC8413 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      sligh-yellow liquid Novochemy [NC-31613]
    • Safety:

      26-60 Alfa Aesar A15332
      36 Alfa Aesar A15332
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A15332
      H319 Alfa Aesar A15332
      P261; P262 Biosynth Q-200324
      P280-P264-P305+P351+P338-P337+P313 Alfa Aesar A15332
      Warning Alfa Aesar A15332
      WARNING:Harmful by skin absorption/ingestion, irritates skin Alfa Aesar A15332
      Xn Abblis Chemicals AB1009454
  • Gas Chromatography
    • Retention Index (Kovats):

      763 (estimated with error: 83) NIST Spectra mainlib_227720, replib_155161, replib_352508, replib_556
    • Retention Index (Normal Alkane):

      1045 (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: 2 K/min; Start T: 40 C; End T: 260 C; CAS no: 616455; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Chen, J.; Ho, C.-T., Comparison of volatile generation in serine/threonine/glutamine-ribose/glucose/fructose model systems, J. Agric. Food Chem., 47, 1999, 643-647.) NIST Spectra nist ri
      1048 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 30c (1.5min) => 20C/min => 55C =>6C/min => 200C(10min); CAS no: 616455; Active phase: RSL-150; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Buchbauer, G.; Nikiforov, A.; Remberg, B., Headspace constituents of opium, Planta Medica, 60(2), 1994, 181-183.) NIST Spectra nist ri
      1069 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; End time: 5 min; Start time: 5 min; CAS no: 616455; Active phase: SPB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Vasta, V.; Ratel, J.; Engel, E., Mass Spectrometry Analysis of Volatile Compounds in Raw Meat for the Authentication of the Feeding Background of Farm Animals, J. Agric. Food Chem., 55, 2007, 4630-4639.) NIST Spectra nist ri
      1078 (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: 616455; 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
      2048 (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: 616455; 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
      2073 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 40 0C (5 min) ^ 4 0C/min -> 60 0C (5 min) ^ 8 0C/min -> 250 0C (3 min); CAS no: 616455; Active phase: HP-Innowax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Viegas, M.C.; Bassoli, D.G., Utilizacao do indice de retencao linear para caracterizacao de compostos volateis em cafe soluvel utilizando GC-MS e coluna HP-Innowax, Quim. Nova, 30(8), 2007, 2031-2034.) NIST Spectra nist ri
      1988 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 45C(5min) =>5C/min =>150C =>10C/min =>240C (10min); CAS no: 616455; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Krings, U.; Zelena, K.; Wu, S.; Berger, R.G., Thin-layer high-vacuum distillation to isolate volatile flavour compounds of cocoa powder, Eur. Food Res. Technol., 223, 2006, 675-681.) NIST Spectra nist ri
      2037 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; CAS no: 616455; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wei, A.; Mura, K.; Shibamoto, T., Antioxidative activity of volatile chemicals extracted from beer, J. Agric. Food Chem., 49, 2001, 4097-4101.) NIST Spectra nist ri
    • Retention Index (Linear):

      1133.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 616455; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri
      1076 (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: 2.5 K/min; Start T: 50 C; End T: 200 C; CAS no: 616455; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Dalluge, J.; van Stee, L.L.P.; Xu, X.; Williams, J.; Beens, J.; Vreuls, R.J.J.; Brinkman, U.A.Th., Unravelling the composition of very complex samples by comprehensive gas chromatography coupled to time-of-flight mass spectrometry. Cigarette smoke, J. Chromatogr. A, 974, 2002, 169-184.) NIST Spectra nist ri
      1077 (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: 40 C; End T: 200 C; End time: 20 min; Start time: 5 min; CAS no: 616455; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kim, T.H.; Shin, J.H.; Baek, H.H.; Lee, H.J., Volatile flavour compounds in suspension culture of Agastache rugosa Kuntze (Korean mint), J. Sci. Food Agric., 81, 2001, 569-575.) NIST Spectra nist ri
      2002 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 195 C; End time: 60 min; Start time: 5 min; CAS no: 616455; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y.; Fung, P.K.; Kim, J.-S., Aroma impact components in commercial plain sufu, J. Agric. Food Chem., 53, 2005, 1684-1691.) NIST Spectra nist ri
      2029 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 245 C; End time: 20 min; Start time: 3 min; CAS no: 616455; Active phase: DB-Wax; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Aubert, C.; Gunata; Ambid, C.; Baumes, R., Changes in physicochemical characteristics and volatile constituents of yellow- and white-fleshed nectarines during maturation and artificial ripening, J. Agric. Food Chem., 51, 2003, 3083-3091.) NIST Spectra nist ri
      2020 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; End time: 20 min; Start time: 5 min; CAS no: 616455; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kim, T.H.; Shin, J.H.; Baek, H.H.; Lee, H.J., Volatile flavour compounds in suspension culture of Agastache rugosa Kuntze (Korean mint), J. Sci. Food Agric., 81, 2001, 569-575.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 191.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 49.7±6.0 kJ/mol
Flash Point: 96.9±11.9 °C
Index of Refraction: 1.553
Molar Refractivity: 22.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.01
ACD/LogD (pH 5.5): -0.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.75
ACD/LogD (pH 7.4): -0.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.93
Polar Surface Area: 33 Å2
Polarizability: 8.9±0.5 10-24cm3
Surface Tension: 43.8±7.0 dyne/cm
Molar Volume: 69.7±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) =  -0.32
    Log Kow (Exper. database match) =  -0.85
       Exper. Ref:  Sasaki,H et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0355  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  23 deg C
    BP  (exp database):  245 deg C
    VP  (exp database):  9.49E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.797e+005
       log Kow used: -0.85 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.849E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.85  (exp database)
  Log Kaw used:  -6.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9172
   Biowin2 (Non-Linear Model)     :   0.9889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9569  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9304  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6448
   Biowin6 (MITI Non-Linear Model):   0.8408
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0918
 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):  1.27 Pa (0.00949 mm Hg)
  Log Koa (Koawin est  ): 5.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37E-006 
       Octanol/air (Koa) model:  5.89E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.56E-005 
       Mackay model           :  0.00019 
       Octanol/air (Koa) model:  4.71E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.9334 E-12 cm3/molecule-sec
      Half-Life =     0.896 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.756 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.86
      Log Koc:  1.227 

 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: -0.85 (expkow database)

 Volatilization from Water:
    Henry LC:  1.44E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.751E+004  hours   (1563 days)
    Half-Life from Model Lake : 4.093E+005  hours   (1.705E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.299           21.5         1000       
   Water     40              360          1000       
   Soil      59.6            720          1000       
   Sediment  0.0733          3.24e+003    0          
     Persistence Time: 535 hr




                    

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