Try beta.chemspider
1,2,4-Trichloro-5-[(4-chlorophenyl)sulfinyl]benzene
c1cc(ccc1S(=O)c2cc(c(cc2Cl)Cl)Cl)Cl
InChI=1S/C12H6Cl4OS/c13-7-1-3-8(4-2-7)18(17)12-6-10(15)9(14)5-11(12)16/h1-6H
IEPUYXNXNXZXRP-UHFFFAOYSA-N
CSID:171508, http://www.chemspider.com/Chemical-Structure.171508.html (accessed 21:42, Apr 24, 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) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.45 (Adapted Stein & Brown method) Melting Pt (deg C): 159.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-007 (Modified Grain method) Subcooled liquid VP: 2.79E-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): 0.7676 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.037552 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.97E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.703E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -7.612 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.252 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1440 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6213 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6958 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2255 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3456 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): 0.000372 Pa (2.79E-006 mm Hg) Log Koa (Koawin est ): 12.252 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00806 Octanol/air (Koa) model: 0.439 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.226 Mackay model : 0.392 Octanol/air (Koa) model: 0.972 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.3535 E-12 cm3/molecule-sec Half-Life = 0.177 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.127 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.309 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.72E+004 Log Koc: 4.236 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 = 2.877 (BCF = 752.7) log Kow used: 4.64 (estimated) Volatilization from Water: Henry LC: 5.97E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.808E+006 hours (7.535E+004 days) Half-Life from Model Lake : 1.973E+007 hours (8.22E+005 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.57 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 0.00122 4.25 1000 Water 3.48 4.32e+003 1000 Soil 89.1 8.64e+003 1000 Sediment 7.41 3.89e+004 0 Persistence Time: 8.56e+003 hr
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