Try beta.chemspider
6-Methyl-2-(phenoxymethyl)-1,3-benzoxazole
CC1=CC2=C(C=C1)N=C(O2)COC3=CC=CC=C3
InChI=1S/C15H13NO2/c1-11-7-8-13-14(9-11)18-15(16-13)10-17-12-5-3-2-4-6-12/h2-9H,10H2,1H3
ZFFAPBJFBMXOCS-UHFFFAOYSA-N
CSID:8856803, http://www.chemspider.com/Chemical-Structure.8856803.html (accessed 23:45, Jul 8, 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 362.09 (Adapted Stein & Brown method) Melting Pt (deg C): 128.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.34E-006 (Modified Grain method) Subcooled liquid VP: 6.81E-005 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): 9.342 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9812 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.62E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.137E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -6.830 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.880 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9483 Biowin2 (Non-Linear Model) : 0.9857 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5594 (weeks-months) Biowin4 (Primary Survey Model) : 3.5160 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2470 Biowin6 (MITI Non-Linear Model): 0.1284 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0897 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): 0.00908 Pa (6.81E-005 mm Hg) Log Koa (Koawin est ): 10.880 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00033 Octanol/air (Koa) model: 0.0186 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0118 Mackay model : 0.0258 Octanol/air (Koa) model: 0.598 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.3506 E-12 cm3/molecule-sec Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.319 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0188 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.62E+004 Log Koc: 4.665 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 = 2.422 (BCF = 264.2) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 3.62E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.502E+005 hours (1.042E+004 days) Half-Life from Model Lake : 2.729E+006 hours (1.137E+005 days) Removal In Wastewater Treatment: Total removal: 32.40 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 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 0.023 4.64 1000 Water 11.6 900 1000 Soil 85.3 1.8e+003 1000 Sediment 3.08 8.1e+003 0 Persistence Time: 1.74e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight