7-[(3-Chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid
CN1c2ccccc2C(c3ccc(cc3S1(=O)=O)Cl)NCCCCCCC(=O)O
InChI=1S/C21H25ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26)
JICJBGPOMZQUBB-UHFFFAOYSA-N
CSID:62102, http://www.chemspider.com/Chemical-Structure.62102.html (accessed 16:05, Jun 4, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.92 (Adapted Stein & Brown method) Melting Pt (deg C): 329.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-015 (Modified Grain method) Subcooled liquid VP: 2.82E-012 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): 0.7099 log Kow used: 1.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.805 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Vinyl/Allyl Halides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.180E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.56 (KowWin est) Log Kaw used: -11.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.764 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6547 Biowin2 (Non-Linear Model) : 0.0357 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4494 (weeks-months) Biowin4 (Primary Survey Model) : 3.5456 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0337 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6927 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-010 Pa (2.82E-012 mm Hg) Log Koa (Koawin est ): 12.764 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.98E+003 Octanol/air (Koa) model: 1.43 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 223.2691 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.575 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.253330 E-17 cm3/molecule-sec Half-Life = 0.914 Days (at 7E11 mol/cm3) Half-Life = 21.945 Hrs 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 : 8985 Log Koc: 3.954 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 = 0.500 (BCF = 3.162) log Kow used: 1.56 (estimated) Volatilization from Water: Henry LC: 1.53E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.999E+009 hours (3.333E+008 days) Half-Life from Model Lake : 8.726E+010 hours (3.636E+009 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 0.0639 1.09 1000 Water 38.4 900 1000 Soil 61.5 1.8e+003 1000 Sediment 0.1 8.1e+003 0 Persistence Time: 753 hr
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