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N-(4-Bromobenzyl)-N-[(4-chlorophenyl)sulfonyl]glycine
c1cc(ccc1CN(CC(=O)O)S(=O)(=O)c2ccc(cc2)Cl)Br
InChI=1S/C15H13BrClNO4S/c16-12-3-1-11(2-4-12)9-18(10-15(19)20)23(21,22)14-7-5-13(17)6-8-14/h1-8H,9-10H2,(H,19,20)
KVPIJDLBIVXMDU-UHFFFAOYSA-N
CSID:1632201, http://www.chemspider.com/Chemical-Structure.1632201.html (accessed 18:54, Aug 8, 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) = 3.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.17 (Adapted Stein & Brown method) Melting Pt (deg C): 221.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.08E-011 (Modified Grain method) Subcooled liquid VP: 8.96E-009 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): 5.473 log Kow used: 3.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.9369 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.20E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.127E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.54 (KowWin est) Log Kaw used: -9.531 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.071 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3281 Biowin2 (Non-Linear Model) : 0.0025 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2959 (weeks-months) Biowin4 (Primary Survey Model) : 3.3104 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1199 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1242 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): 1.19E-006 Pa (8.96E-009 mm Hg) Log Koa (Koawin est ): 13.071 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.51 Octanol/air (Koa) model: 2.89 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.5095 E-12 cm3/molecule-sec Half-Life = 0.611 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.330 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2876 Log Koc: 3.459 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: 3.54 (estimated) Volatilization from Water: Henry LC: 7.2E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.664E+008 hours (6.933E+006 days) Half-Life from Model Lake : 1.815E+009 hours (7.563E+007 days) Removal In Wastewater Treatment: Total removal: 13.97 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.78 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 0.00756 14.7 1000 Water 11.6 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.927 8.1e+003 0 Persistence Time: 1.83e+003 hr
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