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2-Ethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexanamide
CCCCC(CC)C(=O)Nc1nc2c(s1)CCCC2
InChI=1S/C15H24N2OS/c1-3-5-8-11(4-2)14(18)17-15-16-12-9-6-7-10-13(12)19-15/h11H,3-10H2,1-2H3,(H,16,17,18)
AGXHYQZSBZDPHK-UHFFFAOYSA-N
CSID:2404049, http://www.chemspider.com/Chemical-Structure.2404049.html (accessed 21:47, Jun 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) = 4.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.59 (Adapted Stein & Brown method) Melting Pt (deg C): 180.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.6E-008 (Modified Grain method) Subcooled liquid VP: 1.48E-006 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): 1.061 log Kow used: 4.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.392 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.51E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.252E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.89 (KowWin est) Log Kaw used: -7.843 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.733 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9326 Biowin2 (Non-Linear Model) : 0.9724 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8236 (weeks ) Biowin4 (Primary Survey Model) : 3.9176 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2312 Biowin6 (MITI Non-Linear Model): 0.1110 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7506 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): 0.000197 Pa (1.48E-006 mm Hg) Log Koa (Koawin est ): 12.733 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0152 Octanol/air (Koa) model: 1.33 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.354 Mackay model : 0.549 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.5444 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.402 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.452 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.423E+004 Log Koc: 4.384 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 = 3.066 (BCF = 1163) log Kow used: 4.89 (estimated) Volatilization from Water: Henry LC: 3.51E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.793E+006 hours (1.164E+005 days) Half-Life from Model Lake : 3.047E+007 hours (1.27E+006 days) Removal In Wastewater Treatment: Total removal: 73.92 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.26 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 0.00877 1.6 1000 Water 13.7 360 1000 Soil 74 720 1000 Sediment 12.3 3.24e+003 0 Persistence Time: 847 hr
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