Try beta.chemspider
5-Methyl-N-(8-quinolinyl)-2,1,3-benzothiadiazole-4-sulfonamide
Cc1ccc2c(c1S(=O)(=O)Nc3cccc4c3nccc4)nsn2
InChI=1S/C16H12N4O2S2/c1-10-7-8-12-15(19-23-18-12)16(10)24(21,22)20-13-6-2-4-11-5-3-9-17-14(11)13/h2-9,20H,1H3
WWOSUMKIIWMTPX-UHFFFAOYSA-N
CSID:930079, http://www.chemspider.com/Chemical-Structure.930079.html (accessed 02:50, May 6, 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) = 3.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.97 (Adapted Stein & Brown method) Melting Pt (deg C): 235.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.74E-012 (Modified Grain method) Subcooled liquid VP: 1.46E-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): 0.4647 log Kow used: 3.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 61.959 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.811E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.48 (KowWin est) Log Kaw used: -11.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.797 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6325 Biowin2 (Non-Linear Model) : 0.1861 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3367 (weeks-months) Biowin4 (Primary Survey Model) : 3.2650 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2410 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2991 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): 1.95E-007 Pa (1.46E-009 mm Hg) Log Koa (Koawin est ): 14.797 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.4 Octanol/air (Koa) model: 154 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.641 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.041E+004 Log Koc: 4.905 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 = 1.983 (BCF = 96.23) log Kow used: 3.48 (estimated) Volatilization from Water: Henry LC: 1.18E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.367E+009 hours (3.903E+008 days) Half-Life from Model Lake : 1.022E+011 hours (4.258E+009 days) Removal In Wastewater Treatment: Total removal: 12.58 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.40 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 0.000823 1.28 1000 Water 11.7 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.811 8.1e+003 0 Persistence Time: 1.82e+003 hr
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