Try beta.chemspider
2-[(4-Chlorophenyl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CCOc1ccc2c(c1)sc(n2)NC(=O)CSc3ccc(cc3)Cl
InChI=1S/C17H15ClN2O2S2/c1-2-22-12-5-8-14-15(9-12)24-17(19-14)20-16(21)10-23-13-6-3-11(18)4-7-13/h3-9H,2,10H2,1H3,(H,19,20,21)
SNZRQHRBHHDTBH-UHFFFAOYSA-N
CSID:3013566, http://www.chemspider.com/Chemical-Structure.3013566.html (accessed 17:53, Jul 4, 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) = 5.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.36 (Adapted Stein & Brown method) Melting Pt (deg C): 240.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.92E-012 (Modified Grain method) Subcooled liquid VP: 8.36E-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): 0.2204 log Kow used: 5.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.25844 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.32E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.867E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.00 (KowWin est) Log Kaw used: -14.663 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.663 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7268 Biowin2 (Non-Linear Model) : 0.6347 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0429 (months ) Biowin4 (Primary Survey Model) : 3.4183 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0697 Biowin6 (MITI Non-Linear Model): 0.0090 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6517 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): 1.11E-007 Pa (8.36E-010 mm Hg) Log Koa (Koawin est ): 19.663 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 26.9 Octanol/air (Koa) model: 1.13E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.7686 E-12 cm3/molecule-sec Half-Life = 0.195 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.344 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.269E+005 Log Koc: 5.356 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 = 3.153 (BCF = 1421) log Kow used: 5.00 (estimated) Volatilization from Water: Henry LC: 5.32E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.142E+013 hours (8.926E+011 days) Half-Life from Model Lake : 2.337E+014 hours (9.737E+012 days) Removal In Wastewater Treatment: Total removal: 77.70 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.02 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 3.53e-007 4.69 1000 Water 6.16 1.44e+003 1000 Soil 75.1 2.88e+003 1000 Sediment 18.8 1.3e+004 0 Persistence Time: 3.5e+003 hr
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