2,5-Dimethyl-3-propylpyrazine C9H14N2 structure

C9H14N2 structure
Molecular Formula C9H14N2
Average mass 150.221 Da
Density 1.0±0.1 g/cm3
Boiling Point 208.3±35.0 °C at 760 mmHg
Flash Point 77.6±17.6 °C
Molar Refractivity 46.3±0.3 cm3
Polarizability 18.3±0.5 10-24cm3
Surface Tension 36.3±3.0 dyne/cm
Molar Volume 157.8±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      1206 (estimated with error: 83) NIST Spectra mainlib_4658, replib_121544, replib_109520
    • Retention Index (Normal Alkane):

      1142 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 18433971; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Mihara, S.; Masuda, H., Correlation between molecular structures and retention indices of pyrazines, J. Chromatogr., 402, 1987, 309-317.) NIST Spectra nist ri
      1162 (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: 2 K/min; Start T: 35 C; End T: 250 C; End time: 45 min; Start time: 15 min; CAS no: 18433971; Active phase: HP-5; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Boylston, T.D.; Viniyard, B.T., Isolation of volatile flavor compounds from peanut butter using purge-and-trap technique, in Instrumental Methods in Food and Beverage Analysis, D. Wetzel and G. Charalambous, ed(s), 1998, 225-243.) NIST Spectra nist ri
      1161 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: -30 C; End T: 250 C; Start time: 3 min; CAS no: 18433971; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Vercellotti, J.R.; Kuan, J.-C.W.; Liu, R.H.; Legendre, M.G.; St Angelo, A.J.; Dupuy, H.P., Analysis of volatile heteroatomic meat flavor principles by purge-and-trap/gas chromatography-mass spectrometry, J. Agric. Food Chem., 35(6), 1987, 1030-1035.) NIST Spectra nist ri
      1525 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1.5 K/min; Start T: 50 C; End T: 210 C; End time: 10 min; Start time: 5 min; CAS no: 18433971; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chyau, C.-C.; Lin, Y.-C.; Mau, J.-L., Storage stability of deep-fried shallot flavoring, J. Agric. Food Chem., 45, 1997, 3211-3215., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 1.5 K/min; Start T: 50 C; End T: 210 C; End time: 10 min; Start time: 5 min; CAS no: 18433971; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chyau, C.-C.; Mau, J.-L., Effects of various oils on volatile compounds of deep-fried shallot flavouring, Food Chem., 74, 2001, 41-46.) NIST Spectra nist ri
      1516.3 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.75 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 180 C; Start time: 4 min; CAS no: 18433971; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Arnoldi, A.; Arnoldi, C.; Baldi, O.; Griffini, A., Flavor components in the Maillard reaction of different amino acids with fructose in cocoa butter-water. Qualitative and quantitative analysis of pyrazines, J. Agric. Food Chem., 36(5), 1988, 988-992.) NIST Spectra nist ri
      1474 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 18433971; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Mihara, S.; Masuda, H., Correlation between molecular structures and retention indices of pyrazines, J. Chromatogr., 402, 1987, 309-317.) NIST Spectra nist ri
    • Retention Index (Linear):

      1141 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; CAS no: 18433971; Active phase: HP-1; Phase thickness: 1.5 um; Data type: Linear RI; Authors: Zhang, Y.; Dorjpalam, B.; Ho, C.-T., Contribution of peptides to volatile formation in the Maillard reaction of casein hydrolysate with glucose, J. Agric. Food Chem., 40, 1992, 2467-2471.) NIST Spectra nist ri
      1163 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 240 C; CAS no: 18433971; Active phase: SE-30; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Misharina, T.A.; Golovnya, R.V.; Yakovleva, V.N.; Vitt, S.V., Pyrazines formed in model glycerin-water systems, Russ. Chem. Bull. (Engl. Transl.), 40(9), 1991, 1742-1748, In original 1972-1979.) NIST Spectra nist ri
      1131 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; CAS no: 18433971; Active phase: HP-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Solina, M.; Baumgartner, P.; Johnson, R.L.; Whitfield, F.B., Volatile aroma components of soy protein isolate and acid-hydrolysed vegetable protein, Food Chem., 90, 2005, 861-873.) 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: 208.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.6±3.0 kJ/mol
Flash Point: 77.6±17.6 °C
Index of Refraction: 1.498
Molar Refractivity: 46.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.13
ACD/KOC (pH 5.5): 243.19
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.16
ACD/KOC (pH 7.4): 243.67
Polar Surface Area: 26 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 157.8±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) = 2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 228.43 (Adapted Stein & Brown method)
 Melting Pt (deg C): 42.93 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0549 (Modified Grain method)
 Subcooled liquid VP: 0.0798 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): 488.9
 log Kow used: 2.56 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2279.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.91E-006 atm-m3/mole
 Group Method: 3.88E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.220E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.56 (KowWin est)
 Log Kaw used: -3.549 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.109
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8400
 Biowin2 (Non-Linear Model) : 0.9313
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6426 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4254 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3505
 Biowin6 (MITI Non-Linear Model): 0.3203
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1783
 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): 10.6 Pa (0.0798 mm Hg)
 Log Koa (Koawin est ): 6.109
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.82E-007 
 Octanol/air (Koa) model: 3.16E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.02E-005 
 Mackay model : 2.26E-005 
 Octanol/air (Koa) model: 2.52E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.5659 E-12 cm3/molecule-sec
 Half-Life = 2.343 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 28.111 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.64E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 277.2
 Log Koc: 2.443 

 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 = 1.275 (BCF = 18.82)
 log Kow used: 2.56 (estimated)

 Volatilization from Water:
 Henry LC: 6.91E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 105.1 hours (4.379 days)
 Half-Life from Model Lake : 1249 hours (52.06 days)

 Removal In Wastewater Treatment:
 Total removal: 3.65 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.17 percent
 Total to Air: 0.38 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.64 56.2 1000 
 Water 22.2 900 1000 
 Soil 76 1.8e+003 1000 
 Sediment 0.203 8.1e+003 0 
 Persistence Time: 951 hr




 

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