2-Ethoxy-5-methylpyrazine C7H10N2O structure

C7H10N2O structure
Molecular Formula C7H10N2O
Average mass 138.167 Da
Density 1.0±0.1 g/cm3
Boiling Point 189.1±35.0 °C at 760 mmHg
Flash Point 67.8±14.9 °C
Molar Refractivity 38.6±0.3 cm3
Polarizability 15.3±0.5 10-24cm3
Surface Tension 38.1±3.0 dyne/cm
Molar Volume 132.7±3.0 cm3
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1047 (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: 67845345; 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., 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: 67845345; Active phase: OV-101; Data type: Normal alkane RI; Authors: Mihara, S.; Masuda, H., Structure-odor relationships for disubstituted pyrazines, J. Agric. Food Chem., 36(6), 1988, 1242-1247.) NIST Spectra nist ri
      1418 (Program type: Ramp; Column cl… (show more) ass: Standard 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: 67845345; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Mihara, S.; Masuda, H., Structure-odor relationships for disubstituted pyrazines, J. Agric. Food Chem., 36(6), 1988, 1242-1247., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 67845345; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 189.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.8±3.0 kJ/mol
Flash Point: 67.8±14.9 °C
Index of Refraction: 1.493
Molar Refractivity: 38.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.50
ACD/KOC (pH 5.5): 212.19
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.50
ACD/KOC (pH 7.4): 212.20
Polar Surface Area: 35 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 132.7±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) = 1.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 210.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 31.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.174 (Modified Grain method)
Subcooled liquid VP: 0.199 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): 1824
log Kow used: 1.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 38189 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.31E-006 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.734E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.95 (KowWin est)
Log Kaw used: -4.025 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.975
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8683
Biowin2 (Non-Linear Model) : 0.9796
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7609 (weeks )
Biowin4 (Primary Survey Model) : 3.6570 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6040
Biowin6 (MITI Non-Linear Model): 0.7018
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3979
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): 26.5 Pa (0.199 mm Hg)
Log Koa (Koawin est ): 5.975
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.13E-007 
Octanol/air (Koa) model: 2.32E-007 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.08E-006 
Mackay model : 9.05E-006 
Octanol/air (Koa) model: 1.85E-005 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.4189 E-12 cm3/molecule-sec
Half-Life = 1.136 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.627 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 6.56E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 38.14
Log Koc: 1.581 
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 = 0.805 (BCF = 6.388)
log Kow used: 1.95 (estimated)
Volatilization from Water:
Henry LC: 2.31E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 299.1 hours (12.46 days)
Half-Life from Model Lake : 3362 hours (140.1 days)
Removal In Wastewater Treatment:
Total removal: 2.33 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.10 percent
Total to Air: 0.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.22 27.3 1000 
Water 31.8 360 1000 
Soil 65.9 720 1000 
Sediment 0.106 3.24e+003 0 
Persistence Time: 426 hr

Click to predict properties on the Chemicalize site

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