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2-[2-(4-Hydroxy-3-methoxyphenyl)vinyl]-3-methyl-1,3-benzoxazol-3-ium
C[n+]1c2ccccc2oc1C=Cc3ccc(c(c3)OC)O
InChI=1S/C17H15NO3/c1-18-13-5-3-4-6-15(13)21-17(18)10-8-12-7-9-14(19)16(11-12)20-2/h3-11H,1-2H3/p+1
LWCZXEMBQVEKTA-UHFFFAOYSA-O
CSID:386178, http://www.chemspider.com/Chemical-Structure.386178.html (accessed 13:52, Jun 29, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.63 (Adapted Stein & Brown method) Melting Pt (deg C): 172.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-008 (Modified Grain method) Subcooled liquid VP: 4.41E-007 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): 4.513 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.654 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.07E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.070E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -10.072 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.212 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8609 Biowin2 (Non-Linear Model) : 0.8963 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5735 (weeks-months) Biowin4 (Primary Survey Model) : 3.5572 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2024 Biowin6 (MITI Non-Linear Model): 0.0533 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1206 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): 5.88E-005 Pa (4.41E-007 mm Hg) Log Koa (Koawin est ): 14.212 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.051 Octanol/air (Koa) model: 40 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.648 Mackay model : 0.803 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.0702 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 100.6702 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.379 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.275 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.726 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.491E+005 Log Koc: 5.396 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 = 2.489 (BCF = 308.4) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 2.07E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.752E+008 hours (1.98E+007 days) Half-Life from Model Lake : 5.184E+009 hours (2.16E+008 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 5e-005 1.22 1000 Water 10.7 900 1000 Soil 85.7 1.8e+003 1000 Sediment 3.52 8.1e+003 0 Persistence Time: 1.91e+003 hr
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