Try beta.chemspider
5,6-Dichloro-1,2,3-benzothiadiazole
c1c2c(cc(c1Cl)Cl)snn2
InChI=1S/C6H2Cl2N2S/c7-3-1-5-6(2-4(3)8)11-10-9-5/h1-2H
UEGRPBWFVBWAGM-UHFFFAOYSA-N
CSID:147069, http://www.chemspider.com/Chemical-Structure.147069.html (accessed 06:04, Apr 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) = 2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 337.50 (Adapted Stein & Brown method) Melting Pt (deg C): 117.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.2E-005 (Modified Grain method) Subcooled liquid VP: 0.000261 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): 230.3 log Kow used: 2.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 340.92 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.34E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.749E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.64 (KowWin est) Log Kaw used: -4.418 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.058 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2851 Biowin2 (Non-Linear Model) : 0.0192 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3328 (weeks-months) Biowin4 (Primary Survey Model) : 3.2212 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1309 Biowin6 (MITI Non-Linear Model): 0.0268 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1593 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): 0.0348 Pa (0.000261 mm Hg) Log Koa (Koawin est ): 7.058 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.62E-005 Octanol/air (Koa) model: 2.81E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0031 Mackay model : 0.00685 Octanol/air (Koa) model: 0.000224 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.4377 E-12 cm3/molecule-sec Half-Life = 7.439 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 89.274 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00498 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 289.1 Log Koc: 2.461 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 = 1.331 (BCF = 21.43) log Kow used: 2.64 (estimated) Volatilization from Water: Henry LC: 9.34E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 899.1 hours (37.46 days) Half-Life from Model Lake : 9929 hours (413.7 days) Removal In Wastewater Treatment: Total removal: 3.61 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.46 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.81 179 1000 Water 20.1 900 1000 Soil 77.8 1.8e+003 1000 Sediment 0.215 8.1e+003 0 Persistence Time: 1.1e+003 hr
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