Try beta.chemspider
1,2,4-Trichloro-5-[(4-chlorophenyl)sulfonyl]benzene
c1cc(ccc1S(=O)(=O)c2cc(c(cc2Cl)Cl)Cl)Cl
InChI=1S/C12H6Cl4O2S/c13-7-1-3-8(4-2-7)19(17,18)12-6-10(15)9(14)5-11(12)16/h1-6H
MLGCXEBRWGEOQX-UHFFFAOYSA-N
CSID:8004, http://www.chemspider.com/Chemical-Structure.8004.html (accessed 16:51, 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) = 5.18 Log Kow (Exper. database match) = 4.61 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.63 (Adapted Stein & Brown method) Melting Pt (deg C): 173.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.75E-008 (Modified Grain method) MP (exp database): 148.5 deg C VP (exp database): 2.40E-10 mm Hg at 20 deg C Subcooled liquid VP: 4E-009 mm Hg (20 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.6584 log Kow used: 4.61 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.078 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1997) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.026239 mg/L Wat Sol (Exper. database match) = 0.08 Exper. Ref: TOMLIN,C (1997) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.52E-008 atm-m3/mole Group Method: Incomplete Exper Database: 1.44E-09 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.938E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.61 (exp database) Log Kaw used: -7.230 (exp database) Log Koa (KOAWIN v1.10 estimate): 11.840 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1516 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5859 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6727 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2731 Biowin6 (MITI Non-Linear Model): 0.0004 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): 5.33E-007 Pa (4E-009 mm Hg) Log Koa (Koawin est ): 11.840 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.63 Octanol/air (Koa) model: 0.17 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.931 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.3535 E-12 cm3/molecule-sec Half-Life = 30.259 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.082E+004 Log Koc: 4.318 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 = 2.850 (BCF = 707.5) log Kow used: 4.61 (expkow database) Volatilization from Water: Henry LC: 1.44E-009 atm-m3/mole (Henry experimental database) Half-Life from Model River: 7.672E+005 hours (3.197E+004 days) Half-Life from Model Lake : 8.37E+006 hours (3.487E+005 days) Removal In Wastewater Treatment: Total removal: 61.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 61.10 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 0.00292 726 1000 Water 3.46 4.32e+003 1000 Soil 89.7 8.64e+003 1000 Sediment 6.87 3.89e+004 0 Persistence Time: 8.69e+003 hr
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