N-[2-(2,5-Dimethyl-1H-indol-3-yl)ethyl]-1-(methylsulfonyl)-5-indolinesulfonamide
Cc1ccc2c(c1)c(c([nH]2)C)CCNS(=O)(=O)c3ccc4c(c3)CCN4S(=O)(=O)C
InChI=1S/C21H25N3O4S2/c1-14-4-6-20-19(12-14)18(15(2)23-20)8-10-22-30(27,28)17-5-7-21-16(13-17)9-11-24(21)29(3,25)26/h4-7,12-13,22-23H,8-11H2,1-3H3
SDPLPRRZFMFTQF-UHFFFAOYSA-N
CSID:1059953, http://www.chemspider.com/Chemical-Structure.1059953.html (accessed 15:36, Apr 20, 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) = 4.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 639.65 (Adapted Stein & Brown method) Melting Pt (deg C): 277.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-014 (Modified Grain method) Subcooled liquid VP: 6.72E-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): 0.2868 log Kow used: 4.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.4381 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.29E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.238E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.37 (KowWin est) Log Kaw used: -11.756 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.126 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7531 Biowin2 (Non-Linear Model) : 0.2615 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9107 (months ) Biowin4 (Primary Survey Model) : 2.9279 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5290 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8972 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): 8.96E-010 Pa (6.72E-012 mm Hg) Log Koa (Koawin est ): 16.126 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.35E+003 Octanol/air (Koa) model: 3.28E+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 = 223.9728 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.573 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 : 1.878E+005 Log Koc: 5.274 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 = 2.664 (BCF = 461.4) log Kow used: 4.37 (estimated) Volatilization from Water: Henry LC: 4.29E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.887E+010 hours (1.203E+009 days) Half-Life from Model Lake : 3.15E+011 hours (1.312E+010 days) Removal In Wastewater Treatment: Total removal: 49.06 percent Total biodegradation: 0.47 percent Total sludge adsorption: 48.59 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 0.0182 1.15 1000 Water 10.6 1.44e+003 1000 Soil 81.7 2.88e+003 1000 Sediment 7.71 1.3e+004 0 Persistence Time: 2.12e+003 hr
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