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N-Isopropyl-N-methyl-N-{[(pyrido[3,2-b][1,4]benzothiazepin-11(10H)-ylcarbonyl)oxy]methyl}-2-propanaminium
CC(C)[N+](C)(COC(=O)N1Cc2ccccc2Sc3c1nccc3)C(C)C
InChI=1S/C21H28N3O2S/c1-15(2)24(5,16(3)4)14-26-21(25)23-13-17-9-6-7-10-18(17)27-19-11-8-12-22-20(19)23/h6-12,15-16H,13-14H2,1-5H3/q+1
WXVJOAQHUIZHBK-UHFFFAOYSA-N
CSID:103679, http://www.chemspider.com/Chemical-Structure.103679.html (accessed 06:17, Jun 1, 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) = 2.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 615.94 (Adapted Stein & Brown method) Melting Pt (deg C): 266.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.28E-014 (Modified Grain method) Subcooled liquid VP: 2.82E-011 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): 1.182 log Kow used: 2.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.42527 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.39E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.702E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.79 (KowWin est) Log Kaw used: -18.746 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.536 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4885 Biowin2 (Non-Linear Model) : 0.0427 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0841 (months ) Biowin4 (Primary Survey Model) : 3.4649 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5721 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3395 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): 3.76E-009 Pa (2.82E-011 mm Hg) Log Koa (Koawin est ): 21.536 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 798 Octanol/air (Koa) model: 8.43E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.4788 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.240 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.047E+005 Log Koc: 5.020 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.036E-019 L/mol-sec Kb Half-Life at pH 8: 2.120E+017 years Kb Half-Life at pH 7: 2.120E+018 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.79 (estimated) Volatilization from Water: Henry LC: 4.39E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.622E+017 hours (1.093E+016 days) Half-Life from Model Lake : 2.86E+018 hours (1.192E+017 days) Removal In Wastewater Treatment: Total removal: 4.25 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.14 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 1.36e-009 2.48 1000 Water 11.9 1.44e+003 1000 Soil 87.9 2.88e+003 1000 Sediment 0.185 1.3e+004 0 Persistence Time: 2.57e+003 hr
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