5-Chloro-3H-spiro[1,3-benzothiazole-2,1'-cyclohexane]
Clc3cc1c(SC2(N1)CCCCC2)cc3 CopyCopied
InChI=1S/C12H14ClNS/c13-9-4-5-11-10(8-9)14-12(15-11)6-2-1-3-7-12/h4-5,8,14H,1-3,6-7H2 CopyCopied
GLFTVGCIAWRDMB-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 334.31 (Adapted Stein & Brown method) Melting Pt (deg C): 119.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.56E-005 (Modified Grain method) Subcooled liquid VP: 0.00031 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): 38.43 log Kow used: 4.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 201.88 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.922E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.51 (KowWin est) Log Kaw used: -2.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.671 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4919 Biowin2 (Non-Linear Model) : 0.0541 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3085 (weeks-months) Biowin4 (Primary Survey Model) : 3.2910 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2180 Biowin6 (MITI Non-Linear Model): 0.0253 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1562 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): 0.0413 Pa (0.00031 mm Hg) Log Koa (Koawin est ): 6.671 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.26E-005 Octanol/air (Koa) model: 1.15E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00261 Mackay model : 0.00577 Octanol/air (Koa) model: 9.21E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 148.2780 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.866 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.290830 E-17 cm3/molecule-sec Half-Life = 3.940 Days (at 7E11 mol/cm3) Half-Life = 94.571 Hrs Fraction sorbed to airborne particulates (phi): 0.00419 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.062E+004 Log Koc: 4.026 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 = 2.775 (BCF = 595) log Kow used: 4.51 (estimated) Volatilization from Water: Henry LC: 0.000169 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.944 hours Half-Life from Model Lake : 205.6 hours (8.566 days) Removal In Wastewater Treatment: Total removal: 58.60 percent Total biodegradation: 0.51 percent Total sludge adsorption: 54.91 percent Total to Air: 3.19 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.101 1.7 1000 Water 11 900 1000 Soil 80.5 1.8e+003 1000 Sediment 8.43 8.1e+003 0 Persistence Time: 1.07e+003 hr
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