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- Double-bond stereo
2-[(E)-2-(1,3-Benzodioxol-5-yl)vinyl]-1,3-benzothiazole
c1ccc2c(c1)nc(s2)/C=C/c3ccc4c(c3)OCO4
InChI=1S/C16H11NO2S/c1-2-4-15-12(3-1)17-16(20-15)8-6-11-5-7-13-14(9-11)19-10-18-13/h1-9H,10H2/b8-6+
OTAXHLWMNNFRKM-SOFGYWHQSA-N
CSID:4736802, http://www.chemspider.com/Chemical-Structure.4736802.html (accessed 04:51, May 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.48 (Adapted Stein & Brown method) Melting Pt (deg C): 174.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.04E-008 (Modified Grain method) Subcooled liquid VP: 2.48E-006 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): 20.56 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.937 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 : 2.78E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.268E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -6.944 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.324 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0811 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5601 (weeks-months) Biowin4 (Primary Survey Model) : 3.4224 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0383 Biowin6 (MITI Non-Linear Model): 0.0070 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5478 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): 0.000331 Pa (2.48E-006 mm Hg) Log Koa (Koawin est ): 10.324 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00907 Octanol/air (Koa) model: 0.00518 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.247 Mackay model : 0.421 Octanol/air (Koa) model: 0.293 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 300.5144 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.626 Min Ozone Reaction: OVERALL Ozone Rate Constant = 14.270000 E-17 cm3/molecule-sec Half-Life = 0.080 Days (at 7E11 mol/cm3) Half-Life = 1.927 Hrs Fraction sorbed to airborne particulates (phi): 0.334 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1356 Log Koc: 3.132 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 = 1.900 (BCF = 79.51) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 2.78E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.532E+005 hours (1.472E+004 days) Half-Life from Model Lake : 3.854E+006 hours (1.606E+005 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 0.014 0.592 1000 Water 15.2 900 1000 Soil 83.9 1.8e+003 1000 Sediment 0.832 8.1e+003 0 Persistence Time: 1.32e+003 hr
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