2,1-Benzothiazole
c1ccc2c(c1)csn2
InChI=1S/C7H5NS/c1-2-4-7-6(3-1)5-9-8-7/h1-5H
JGQPSDIWMGNAPE-UHFFFAOYSA-N
CSID:553575, http://www.chemspider.com/Chemical-Structure.553575.html (accessed 06:10, Dec 9, 2023)
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) = 2.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 248.94 (Adapted Stein & Brown method) Melting Pt (deg C): 56.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0143 (Modified Grain method) Subcooled liquid VP: 0.0281 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): 1232 log Kow used: 2.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 746.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.18E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.065E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.17 (KowWin est) Log Kaw used: -3.767 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.937 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6832 Biowin2 (Non-Linear Model) : 0.7482 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9004 (weeks ) Biowin4 (Primary Survey Model) : 3.6527 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3511 Biowin6 (MITI Non-Linear Model): 0.3151 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3589 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): 3.75 Pa (0.0281 mm Hg) Log Koa (Koawin est ): 5.937 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.01E-007 Octanol/air (Koa) model: 2.12E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.89E-005 Mackay model : 6.41E-005 Octanol/air (Koa) model: 1.7E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.0000 E-12 cm3/molecule-sec Half-Life = 1.528 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.336 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.65E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 996.2 Log Koc: 2.998 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 = 0.970 (BCF = 9.335) log Kow used: 2.17 (estimated) Volatilization from Water: Henry LC: 4.18E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 164 hours (6.835 days) Half-Life from Model Lake : 1887 hours (78.63 days) Removal In Wastewater Treatment: Total removal: 2.67 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.33 percent Total to Air: 0.23 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.65 36.7 1000 Water 29.3 360 1000 Soil 67.9 720 1000 Sediment 0.127 3.24e+003 0 Persistence Time: 439 hr
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