Try beta.chemspider
4-(1,3-Benzothiazol-2-yl)-1,3-benzenediol
c1ccc2c(c1)nc(s2)c3ccc(cc3O)O
InChI=1S/C13H9NO2S/c15-8-5-6-9(11(16)7-8)13-14-10-3-1-2-4-12(10)17-13/h1-7,15-16H
YQIRLDMXXRINIJ-UHFFFAOYSA-N
CSID:13257817, http://www.chemspider.com/Chemical-Structure.13257817.html (accessed 20:46, May 5, 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) = 2.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.46 (Adapted Stein & Brown method) Melting Pt (deg C): 182.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.12E-010 (Modified Grain method) Subcooled liquid VP: 4.04E-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): 283.4 log Kow used: 2.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 832.67 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.11E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.030E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.97 (KowWin est) Log Kaw used: -13.896 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.866 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8633 Biowin2 (Non-Linear Model) : 0.7976 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7743 (weeks ) Biowin4 (Primary Survey Model) : 3.5761 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1744 Biowin6 (MITI Non-Linear Model): 0.0642 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3295 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): 5.39E-006 Pa (4.04E-008 mm Hg) Log Koa (Koawin est ): 16.866 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.557 Octanol/air (Koa) model: 1.8E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.953 Mackay model : 0.978 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 212.4407 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.604 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.008E+005 Log Koc: 5.003 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 = 1.589 (BCF = 38.81) log Kow used: 2.97 (estimated) Volatilization from Water: Henry LC: 3.11E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.936E+012 hours (1.223E+011 days) Half-Life from Model Lake : 3.203E+013 hours (1.335E+012 days) Removal In Wastewater Treatment: Total removal: 5.44 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.32 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 1.54e-007 1.21 1000 Water 16.9 360 1000 Soil 82.8 720 1000 Sediment 0.268 3.24e+003 0 Persistence Time: 773 hr
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