Try beta.chemspider
- Charge
- Double-bond stereo
2-[(1E)-2-Ethoxy-1-buten-1-yl]-3-ethyl-5-methoxy-1,3-benzoxazol-3-ium
CC/C(=C\c1[n+](c2cc(ccc2o1)OC)CC)/OCC
InChI=1S/C16H22NO3/c1-5-12(19-7-3)11-16-17(6-2)14-10-13(18-4)8-9-15(14)20-16/h8-11H,5-7H2,1-4H3/q+1/b12-11+
SJFLSMAVPSHXMA-VAWYXSNFSA-N
CSID:4867825, http://www.chemspider.com/Chemical-Structure.4867825.html (accessed 01:18, May 15, 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) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 370.55 (Adapted Stein & Brown method) Melting Pt (deg C): 124.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.33E-006 (Modified Grain method) Subcooled liquid VP: 4.27E-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): 2.796 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.356 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.631E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -5.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.639 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4005 Biowin2 (Non-Linear Model) : 0.1094 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5217 (weeks-months) Biowin4 (Primary Survey Model) : 3.5164 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2674 Biowin6 (MITI Non-Linear Model): 0.0771 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1567 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): 0.00569 Pa (4.27E-005 mm Hg) Log Koa (Koawin est ): 9.639 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000527 Octanol/air (Koa) model: 0.00107 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0187 Mackay model : 0.0404 Octanol/air (Koa) model: 0.0788 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 148.3100 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.865 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 68.250000 E-17 cm3/molecule-sec Half-Life = 0.017 Days (at 7E11 mol/cm3) Half-Life = 24.179 Min Fraction sorbed to airborne particulates (phi): 0.0296 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7731 Log Koc: 3.888 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 = 2.707 (BCF = 509.8) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 1.51E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6447 hours (268.6 days) Half-Life from Model Lake : 7.048E+004 hours (2936 days) Removal In Wastewater Treatment: Total removal: 52.30 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.80 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 0.0133 0.327 1000 Water 15.6 900 1000 Soil 74.5 1.8e+003 1000 Sediment 9.96 8.1e+003 0 Persistence Time: 1.17e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight