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2-[(2,3,6-Trichlorobenzyl)sulfonyl]pyridine 1-oxide
c1cc[n+](c(c1)S(=O)(=O)Cc2c(ccc(c2Cl)Cl)Cl)[O-]
InChI=1S/C12H8Cl3NO3S/c13-9-4-5-10(14)12(15)8(9)7-20(18,19)11-3-1-2-6-16(11)17/h1-6H,7H2
FITRQQNWYVGGEZ-UHFFFAOYSA-N
CSID:438409, http://www.chemspider.com/Chemical-Structure.438409.html (accessed 20:43, Apr 25, 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) = 2.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.75 (Adapted Stein & Brown method) Melting Pt (deg C): 193.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.5E-010 (Modified Grain method) Subcooled liquid VP: 4.45E-008 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): 40.26 log Kow used: 2.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36.856 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.668E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0319 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7979 (months ) Biowin4 (Primary Survey Model) : 2.8415 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3278 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9506 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): 5.93E-006 Pa (4.45E-008 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.506 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.948 Mackay model : 0.976 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.8475 E-12 cm3/molecule-sec Half-Life = 1.363 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.356 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.871E+004 Log Koc: 4.588 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 = 1.252 (BCF = 17.88) log Kow used: 2.54 (estimated) Volatilization from Water: Henry LC: 8.67E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.27E+008 hours (5.292E+006 days) Half-Life from Model Lake : 1.386E+009 hours (5.774E+007 days) Removal In Wastewater Treatment: Total removal: 3.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.11 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 0.00131 32.7 1000 Water 14.2 1.44e+003 1000 Soil 85.6 2.88e+003 1000 Sediment 0.132 1.3e+004 0 Persistence Time: 2.4e+003 hr
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