4-Hydroxy-5-undecyl-1,3-benzothiazole-6,7-dione
CCCCCCCCCCCC1=C(c2c(scn2)C(=O)C1=O)O
InChI=1S/C18H25NO3S/c1-2-3-4-5-6-7-8-9-10-11-13-15(20)14-18(23-12-19-14)17(22)16(13)21/h12,20H,2-11H2,1H3
VSIBLXWNANVQDH-UHFFFAOYSA-N
CSID:2284364, http://www.chemspider.com/Chemical-Structure.2284364.html (accessed 20:04, Jun 1, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.09 (Adapted Stein & Brown method) Melting Pt (deg C): 210.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.84E-012 (Modified Grain method) Subcooled liquid VP: 2.64E-010 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): 0.1062 log Kow used: 5.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.018528 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.30E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.180E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.68 (KowWin est) Log Kaw used: -12.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.707 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8550 Biowin2 (Non-Linear Model) : 0.7697 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9161 (weeks ) Biowin4 (Primary Survey Model) : 3.7623 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3781 Biowin6 (MITI Non-Linear Model): 0.1519 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7360 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): 3.52E-008 Pa (2.64E-010 mm Hg) Log Koa (Koawin est ): 17.707 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 85.2 Octanol/air (Koa) model: 1.25E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.6092 E-12 cm3/molecule-sec Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.394 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 436.7 Log Koc: 2.640 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 = 2.676 (BCF = 474.1) log Kow used: 5.68 (estimated) Volatilization from Water: Henry LC: 2.3E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.662E+010 hours (1.943E+009 days) Half-Life from Model Lake : 5.086E+011 hours (2.119E+010 days) Removal In Wastewater Treatment: Total removal: 90.17 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.41 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 0.00124 1.42 1000 Water 8.04 360 1000 Soil 56.6 720 1000 Sediment 35.4 3.24e+003 0 Persistence Time: 1.15e+003 hr
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