2,4,5-Trimethyl-1,3-oxazole
Cc1c(oc(n1)C)C
InChI=1S/C6H9NO/c1-4-5(2)8-6(3)7-4/h1-3H3
ZRLDBDZSLLGDOX-UHFFFAOYSA-N
CSID:28060, http://www.chemspider.com/Chemical-Structure.28060.html (accessed 03:33, Oct 5, 2023)
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) = 1.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 142.32 (Adapted Stein & Brown method) Melting Pt (deg C): 2.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.72 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2801 log Kow used: 1.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4024.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.46E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.986E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.86 (KowWin est) Log Kaw used: -3.413 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.273 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8586 Biowin2 (Non-Linear Model) : 0.9594 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7290 (weeks-months) Biowin4 (Primary Survey Model) : 3.4818 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5059 Biowin6 (MITI Non-Linear Model): 0.5594 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2792 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): 700 Pa (5.25 mm Hg) Log Koa (Koawin est ): 5.273 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.29E-009 Octanol/air (Koa) model: 4.6E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.55E-007 Mackay model : 3.43E-007 Octanol/air (Koa) model: 3.68E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.5080 E-12 cm3/molecule-sec Half-Life = 1.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.499 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.49E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 389.1 Log Koc: 2.590 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 = 0.730 (BCF = 5.364) log Kow used: 1.86 (estimated) Volatilization from Water: Henry LC: 9.46E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 66.32 hours (2.763 days) Half-Life from Model Lake : 811.9 hours (33.83 days) Removal In Wastewater Treatment: Total removal: 2.65 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 percent Total to Air: 0.53 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.5 27 1000 Water 33.7 900 1000 Soil 64.7 1.8e+003 1000 Sediment 0.112 8.1e+003 0 Persistence Time: 723 hr
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