Try beta.chemspider
N-[2-(2-{3-[(1,1-Dioxido-1,2-benzothiazol-3-yl)amino]propanoyl}hydrazino)-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
Cc1ccc(cc1)S(=O)(=O)N(C)CC(=O)NNC(=O)CCNC2=NS(=O)(=O)c3c2cccc3
InChI=1S/C20H23N5O6S2/c1-14-7-9-15(10-8-14)33(30,31)25(2)13-19(27)23-22-18(26)11-12-21-20-16-5-3-4-6-17(16)32(28,29)24-20/h3-10H,11-13H2,1-2H3,(H,21,24)(H,22,26)(H,23,27)
BXGNPASRHDNJFQ-UHFFFAOYSA-N
CSID:4033536, http://www.chemspider.com/Chemical-Structure.4033536.html (accessed 00:26, May 27, 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) = -1.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 777.16 (Adapted Stein & Brown method) Melting Pt (deg C): 342.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.38E-019 (Modified Grain method) Subcooled liquid VP: 1.37E-015 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): 546.6 log Kow used: -1.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1888.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.89E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.016E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.35 (KowWin est) Log Kaw used: -17.618 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.268 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5672 Biowin2 (Non-Linear Model) : 0.0316 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0336 (months ) Biowin4 (Primary Survey Model) : 3.0671 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8733 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3007 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): 1.83E-013 Pa (1.37E-015 mm Hg) Log Koa (Koawin est ): 16.268 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.64E+007 Octanol/air (Koa) model: 4.55E+003 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 = 118.6600 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.082 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 : 8.857E+004 Log Koc: 4.947 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: -1.35 (estimated) Volatilization from Water: Henry LC: 5.89E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.208E+016 hours (9.201E+014 days) Half-Life from Model Lake : 2.409E+017 hours (1.004E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.00132 2.16 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0963 1.3e+004 0 Persistence Time: 1.16e+003 hr
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