Try beta.chemspider
2-Isobutyl-3-methoxypyrazine
CC(C)Cc1c(nccn1)OC
InChI=1S/C9H14N2O/c1-7(2)6-8-9(12-3)11-5-4-10-8/h4-5,7H,6H2,1-3H3
UXFSPRAGHGMRSQ-UHFFFAOYSA-N
CSID:30208, http://www.chemspider.com/Chemical-Structure.30208.html (accessed 13:03, Apr 25, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 236.45 (Adapted Stein & Brown method) Melting Pt (deg C): 45.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0348 (Modified Grain method) Subcooled liquid VP: 0.0532 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): 229.6 log Kow used: 2.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6492.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.07E-006 atm-m3/mole Group Method: Incomplete Exper Database: 4.89E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.315E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.86 (KowWin est) Log Kaw used: -2.699 (exp database) Log Koa (KOAWIN v1.10 estimate): 5.559 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8550 Biowin2 (Non-Linear Model) : 0.9699 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6989 (weeks-months) Biowin4 (Primary Survey Model) : 3.6165 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3242 Biowin6 (MITI Non-Linear Model): 0.2940 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2969 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): 7.09 Pa (0.0532 mm Hg) Log Koa (Koawin est ): 5.559 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.23E-007 Octanol/air (Koa) model: 8.89E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.53E-005 Mackay model : 3.38E-005 Octanol/air (Koa) model: 7.11E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.7895 E-12 cm3/molecule-sec Half-Life = 1.373 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.477 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.46E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 116.3 Log Koc: 2.066 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 = 1.505 (BCF = 31.99) log Kow used: 2.86 (estimated) Volatilization from Water: Henry LC: 4.89E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 16.75 hours Half-Life from Model Lake : 290.9 hours (12.12 days) Removal In Wastewater Treatment: Total removal: 7.07 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.48 percent Total to Air: 2.48 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.47 33 1000 Water 18 900 1000 Soil 80.2 1.8e+003 1000 Sediment 0.303 8.1e+003 0 Persistence Time: 922 hr
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