Try beta.chemspider
3-[(Allylsulfanyl)methyl]-6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
C=CCSCC1Nc2cc(c(cc2S(=O)(=O)N1)S(=O)(=O)N)Cl
InChI=1S/C11H14ClN3O4S3/c1-2-3-20-6-11-14-8-4-7(12)9(21(13,16)17)5-10(8)22(18,19)15-11/h2,4-5,11,14-15H,1,3,6H2,(H2,13,16,17)
VGLGVJVUHYTIIU-UHFFFAOYSA-N
CSID:21234707, http://www.chemspider.com/Chemical-Structure.21234707.html (accessed 22:07, Apr 23, 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) = 0.73 Log Kow (Exper. database match) = 1.17 Exper. Ref: Berthod,A et al. (1999) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.38 (Adapted Stein & Brown method) Melting Pt (deg C): 237.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.05E-012 (Modified Grain method) Subcooled liquid VP: 1.19E-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): 34.3 log Kow used: 1.17 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 879.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.16E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.909E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.17 (exp database) Log Kaw used: -11.477 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.647 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1486 Biowin2 (Non-Linear Model) : 0.0017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0093 (months ) Biowin4 (Primary Survey Model) : 3.0202 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4352 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1640 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): 1.59E-007 Pa (1.19E-009 mm Hg) Log Koa (Koawin est ): 12.647 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 18.9 Octanol/air (Koa) model: 1.09 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 252.0001 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.509 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 1563 Log Koc: 3.194 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 = 0.201 (BCF = 1.588) log Kow used: 1.17 (expkow database) Volatilization from Water: Henry LC: 8.16E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.406E+010 hours (5.857E+008 days) Half-Life from Model Lake : 1.534E+011 hours (6.39E+009 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.000962 0.975 1000 Water 41 1.44e+003 1000 Soil 58.9 2.88e+003 1000 Sediment 0.0916 1.3e+004 0 Persistence Time: 1.32e+003 hr
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