Try beta.chemspider
2,6-Dichloro-3,5-bis(2,4-dichlorophenoxy)phenol
c1cc(c(cc1Cl)Cl)Oc2cc(c(c(c2Cl)O)Cl)Oc3ccc(cc3Cl)Cl
InChI=1S/C18H8Cl6O3/c19-8-1-3-12(10(21)5-8)26-14-7-15(17(24)18(25)16(14)23)27-13-4-2-9(20)6-11(13)22/h1-7,25H
WVDKKFQPVUPWQK-UHFFFAOYSA-N
CSID:4440574, http://www.chemspider.com/Chemical-Structure.4440574.html (accessed 14:31, Jun 16, 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) = 7.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.91 (Adapted Stein & Brown method) Melting Pt (deg C): 224.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.99E-012 (Modified Grain method) Subcooled liquid VP: 6.89E-010 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): 0.0007221 log Kow used: 7.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0010268 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.44E-011 atm-m3/mole Group Method: 6.89E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.410E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.81 (KowWin est) Log Kaw used: -8.741 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.551 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1982 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.8280 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3499 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1814 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8088 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): 9.19E-008 Pa (6.89E-010 mm Hg) Log Koa (Koawin est ): 16.551 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 32.7 Octanol/air (Koa) model: 8.73E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.3506 E-12 cm3/molecule-sec Half-Life = 1.455 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.461 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.319E+006 Log Koc: 6.120 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 = 3.296 (BCF = 1977) log Kow used: 7.81 (estimated) Volatilization from Water: Henry LC: 6.89E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.871E+006 hours (7.797E+004 days) Half-Life from Model Lake : 2.042E+007 hours (8.506E+005 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.0421 34.9 1000 Water 0.665 4.32e+003 1000 Soil 47.4 8.64e+003 1000 Sediment 51.9 3.89e+004 0 Persistence Time: 1.28e+004 hr
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