Try beta.chemspider
2,3,4,5-Tetrachloro-6-methoxyphenol
COc1c(c(c(c(c1Cl)Cl)Cl)Cl)O
InChI=1S/C7H4Cl4O2/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h12H,1H3
YZZVKLJKDFFSFL-UHFFFAOYSA-N
CSID:16410, http://www.chemspider.com/Chemical-Structure.16410.html (accessed 19:44, Apr 26, 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) = 3.92 Log Kow (Exper. database match) = 4.59 Exper. Ref: Sangster (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 317.58 (Adapted Stein & Brown method) Melting Pt (deg C): 110.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.43E-005 (Modified Grain method) VP (exp database): 8.40E-05 mm Hg at 25 deg C Subcooled liquid VP: 0.000585 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.441 log Kow used: 4.59 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 4.2 mg/L (25 deg C) Exper. Ref: KOLSET,K & HEIBERG,A (1988) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 102.55 mg/L Wat Sol (Exper. database match) = 4.20 Exper. Ref: KOLSET,K & HEIBERG,A (1988) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.00E-008 atm-m3/mole Group Method: 2.81E-007 atm-m3/mole Exper Database: 6.89E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.843E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.59 (exp database) Log Kaw used: -3.550 (exp database) Log Koa (KOAWIN v1.10 estimate): 8.140 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1409 Biowin2 (Non-Linear Model) : 0.0036 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7922 (months ) Biowin4 (Primary Survey Model) : 2.9253 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2175 Biowin6 (MITI Non-Linear Model): 0.0166 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5938 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): 0.078 Pa (0.000585 mm Hg) Log Koa (Koawin est ): 8.140 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.85E-005 Octanol/air (Koa) model: 3.39E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00139 Mackay model : 0.00307 Octanol/air (Koa) model: 0.0027 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.1857 E-12 cm3/molecule-sec Half-Life = 4.894 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 58.723 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00223 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1485 Log Koc: 3.172 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 = 2.434 (BCF = 271.8) log Kow used: 4.59 (expkow database) Volatilization from Water: Henry LC: 6.89E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 139.2 hours (5.799 days) Half-Life from Model Lake : 1654 hours (68.92 days) Removal In Wastewater Treatment: Total removal: 60.75 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.06 percent Total to Air: 0.14 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.08 117 1000 Water 11.1 1.44e+003 1000 Soil 74.4 2.88e+003 1000 Sediment 13.4 1.3e+004 0 Persistence Time: 1.91e+003 hr
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