N-Acetylpyrrolidine C6H11NO structure – Flashcards

Flashcard maker : Stephen Sanchez

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Molecular Formula C6H11NO
Average mass 113.158 Da
Density 1.0±0.1 g/cm3
Boiling Point 212.1±9.0 °C at 760 mmHg
Flash Point 90.8±9.3 °C
Molar Refractivity 31.2±0.3 cm3
Polarizability 12.4±0.5 10-24cm3
Surface Tension 36.1±3.0 dyne/cm
Molar Volume 111.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      105-107 °C / 15 mm (244.375-247.0445 °C / 760 mmHg)
      LabNetwork LN01314229
  • Gas Chromatography
    • Retention Index (Kovats):

      948 (estimated with error: 89) NIST Spectra mainlib_135165, replib_1723
    • Retention Index (Normal Alkane):

      1128 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 4030186; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kawai, T.; Ishida, Y.; Kakiuchi, H.; Ikeda, N.; Higashida, T.; Nakamura, S., Flavor components of dried squid, J. Agric. Food Chem., 39(4), 1991, 770-777.) NIST Spectra nist ri
      1161.9 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C ^ 30 0C/min -> 270 0C ^ 8 0C/min -> 270 0C (5 min); CAS no: 4030186; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Huyghues-Despointes, A.; Yaylayan, V.A.; Keyhani, A., Pyrolysis/GC/MS analysis of 1-[(2′-carboxy)pyrrolidinyl]-1-deoxy-D-fructose (Proline Amadori compound), J. Agric. Food Chem., 42(11), 1994, 2519-2524.) NIST Spectra nist ri
      1766 (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: 4030186; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Tressl, R.; Rewicki, D.; Helak, B.; Kamperschroer, H., Formation of pyrrolidines and piperidines on heating L-proline with reducing sugars, J. Agric. Food Chem., 33, 1985, 924-928.) 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: 212.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.8±3.0 kJ/mol
Flash Point: 90.8±9.3 °C
Index of Refraction: 1.474
Molar Refractivity: 31.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.17
ACD/LogD (pH 5.5): 0.33
ACD/BCF (pH 5.5): 1.05
ACD/KOC (pH 5.5): 36.11
ACD/LogD (pH 7.4): 0.33
ACD/BCF (pH 7.4): 1.05
ACD/KOC (pH 7.4): 36.11
Polar Surface Area: 20 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 111.0±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) = 0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 192.82 (Adapted Stein & Brown method)
 Melting Pt (deg C): 8.08 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.515 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.98e+004
 log Kow used: 0.38 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.3988e+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 : 4.19E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.540E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.38 (KowWin est)
 Log Kaw used: -5.766 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.146
 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) : 0.5814
 Biowin6 (MITI Non-Linear Model): 0.7522
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2914
 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): 62.7 Pa (0.47 mm Hg)
 Log Koa (Koawin est ): 6.146
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.79E-008 
 Octanol/air (Koa) model: 3.44E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.73E-006 
 Mackay model : 3.83E-006 
 Octanol/air (Koa) model: 2.75E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 22.9397 E-12 cm3/molecule-sec
 Half-Life = 0.466 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.595 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.78E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 38.63
 Log Koc: 1.587 

 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: 0.38 (estimated)

 Volatilization from Water:
 Henry LC: 4.19E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.487E+004 hours (619.4 days)
 Half-Life from Model Lake : 1.623E+005 hours (6761 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 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 0.578 11.2 1000 
 Water 41.4 360 1000 
 Soil 57.9 720 1000 
 Sediment 0.0775 3.24e+003 0 
 Persistence Time: 458 hr




 

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