Try beta.chemspider
1,2,4-Trichloro-5-(4-chlorophenoxy)benzene
c1cc(ccc1Oc2cc(c(cc2Cl)Cl)Cl)Cl
InChI=1S/C12H6Cl4O/c13-7-1-3-8(4-2-7)17-12-6-10(15)9(14)5-11(12)16/h1-6H
KXOJXWNARBQHNX-UHFFFAOYSA-N
CSID:39744, http://www.chemspider.com/Chemical-Structure.39744.html (accessed 15:04, 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) = 5.79 Log Kow (Exper. database match) = 5.99 Exper. Ref: Kurz,J & Ballschmiter,K (1999) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 357.48 (Adapted Stein & Brown method) Melting Pt (deg C): 120.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.89E-006 (Modified Grain method) Subcooled liquid VP: 8.77E-005 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): 0.08451 log Kow used: 5.99 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.070744 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.55E-005 atm-m3/mole Group Method: 1.47E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.743E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.99 (exp database) Log Kaw used: -2.838 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.828 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0031 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6340 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8191 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0651 Biowin6 (MITI Non-Linear Model): 0.0055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1676 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): 0.0117 Pa (8.77E-005 mm Hg) Log Koa (Koawin est ): 8.828 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000257 Octanol/air (Koa) model: 0.000165 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00918 Mackay model : 0.0201 Octanol/air (Koa) model: 0.013 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.9411 E-12 cm3/molecule-sec Half-Life = 11.366 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0146 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.842E+004 Log Koc: 4.265 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 = 3.912 (BCF = 8171) log Kow used: 5.99 (expkow database) Volatilization from Water: Henry LC: 0.000147 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.781 hours Half-Life from Model Lake : 242.9 hours (10.12 days) Removal In Wastewater Treatment: Total removal: 92.14 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.22 percent Total to Air: 0.15 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.374 273 1000 Water 1.45 4.32e+003 1000 Soil 52.5 8.64e+003 1000 Sediment 45.7 3.89e+004 0 Persistence Time: 8.12e+003 hr
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