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




 

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