Try beta.chemspider
N-(2,5-Dimethylphenyl)-1,2-benzothiazol-3-amine 1,1-dioxide
Cc1ccc(c(c1)NC2=NS(=O)(=O)c3c2cccc3)C
InChI=1S/C15H14N2O2S/c1-10-7-8-11(2)13(9-10)16-15-12-5-3-4-6-14(12)20(18,19)17-15/h3-9H,1-2H3,(H,16,17)
XMEQPEOCZZYJPU-UHFFFAOYSA-N
CSID:782284, http://www.chemspider.com/Chemical-Structure.782284.html (accessed 02:30, 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) = 2.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.18 (Adapted Stein & Brown method) Melting Pt (deg C): 181.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.01E-008 (Modified Grain method) Subcooled liquid VP: 1.28E-006 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): 72.23 log Kow used: 2.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10856 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.85E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.570E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.70 (KowWin est) Log Kaw used: -6.553 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.253 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4868 Biowin2 (Non-Linear Model) : 0.1406 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2817 (weeks-months) Biowin4 (Primary Survey Model) : 3.1892 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1570 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8533 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): 0.000171 Pa (1.28E-006 mm Hg) Log Koa (Koawin est ): 9.253 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0176 Octanol/air (Koa) model: 0.00044 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.388 Mackay model : 0.584 Octanol/air (Koa) model: 0.034 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.7053 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.932 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.486 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7215 Log Koc: 3.858 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 = 1.382 (BCF = 24.12) log Kow used: 2.70 (estimated) Volatilization from Water: Henry LC: 6.85E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.446E+005 hours (6027 days) Half-Life from Model Lake : 1.578E+006 hours (6.575E+004 days) Removal In Wastewater Treatment: Total removal: 3.81 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.70 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 0.0457 1.86 1000 Water 17.9 900 1000 Soil 81.8 1.8e+003 1000 Sediment 0.216 8.1e+003 0 Persistence Time: 1.24e+003 hr
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