- Charge
5-Chloro-2-[(1E,3Z)-3-(5-chloro-3-ethyl-1,3-benzoxazol-2(3H)-ylidene)-1-propen-1-yl]-3-ethyl-1,3-benzoxazol-3-ium
Clc1cc2N(C(\Oc2cc1)=C\C=C\c4oc3ccc(Cl)cc3[n+]4CC)CC
InChI=1S/C21H19Cl2N2O2/c1-3-24-16-12-14(22)8-10-18(16)26-20(24)6-5-7-21-25(4-2)17-13-15(23)9-11-19(17)27-21/h5-13H,3-4H2,1-2H3/q+1
UEAUFVRXDXHOFQ-UHFFFAOYSA-N
CSID:9061196, http://www.chemspider.com/Chemical-Structure.9061196.html (accessed 14:48, Apr 19, 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) = 7.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.74 (Adapted Stein & Brown method) Melting Pt (deg C): 210.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.03E-010 (Modified Grain method) Subcooled liquid VP: 3.73E-008 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): 0.003122 log Kow used: 7.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.018812 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 : 6.94E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.833E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.00 (KowWin est) Log Kaw used: -5.547 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.547 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1178 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5840 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7258 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1944 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7656 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): 4.97E-006 Pa (3.73E-008 mm Hg) Log Koa (Koawin est ): 12.547 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.603 Octanol/air (Koa) model: 0.865 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.956 Mackay model : 0.98 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 135.3449 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.948 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 48.600002 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 33.956 Min Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.334E+005 Log Koc: 5.921 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 = 4.689 (BCF = 4.892e+004) log Kow used: 7.00 (estimated) Volatilization from Water: Henry LC: 6.94E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.692E+004 hours (705.1 days) Half-Life from Model Lake : 1.848E+005 hours (7699 days) Removal In Wastewater Treatment: Total removal: 93.84 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.07 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 0.00196 0.436 1000 Water 0.845 4.32e+003 1000 Soil 40.4 8.64e+003 1000 Sediment 58.7 3.89e+004 0 Persistence Time: 1.04e+004 hr
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