Try beta.chemspider
4-Butyl-5-methyl-1,2-oxazol-3(2H)-one
CCCCc1c(o[nH]c1=O)C
InChI=1S/C8H13NO2/c1-3-4-5-7-6(2)11-9-8(7)10/h3-5H2,1-2H3,(H,9,10)
KNFWICANIRTVAF-UHFFFAOYSA-N
CSID:2044748, http://www.chemspider.com/Chemical-Structure.2044748.html (accessed 14:49, Jun 16, 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) = 1.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 319.13 (Adapted Stein & Brown method) Melting Pt (deg C): 107.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00011 (Modified Grain method) Subcooled liquid VP: 0.000703 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): 2174 log Kow used: 1.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16868 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.73E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.033E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.78 (KowWin est) Log Kaw used: -5.630 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.410 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7821 Biowin2 (Non-Linear Model) : 0.9339 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1545 (weeks ) Biowin4 (Primary Survey Model) : 3.8929 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3995 Biowin6 (MITI Non-Linear Model): 0.3481 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4372 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): 0.0937 Pa (0.000703 mm Hg) Log Koa (Koawin est ): 7.410 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.2E-005 Octanol/air (Koa) model: 6.31E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00115 Mackay model : 0.00255 Octanol/air (Koa) model: 0.000505 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.0140 E-12 cm3/molecule-sec Half-Life = 0.223 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.673 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.00185 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 403.2 Log Koc: 2.606 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 = 0.670 (BCF = 4.68) log Kow used: 1.78 (estimated) Volatilization from Water: Henry LC: 5.73E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.273E+004 hours (530.4 days) Half-Life from Model Lake : 1.39E+005 hours (5791 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.212 2.19 1000 Water 32.9 360 1000 Soil 66.8 720 1000 Sediment 0.0941 3.24e+003 0 Persistence Time: 436 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight