Try beta.chemspider
4,5-Dichloro-2-methoxyphenol
COc1cc(c(cc1O)Cl)Cl
InChI=1S/C7H6Cl2O2/c1-11-7-3-5(9)4(8)2-6(7)10/h2-3,10H,1H3
HAAFFTHBNFBVKY-UHFFFAOYSA-N
CSID:16244, http://www.chemspider.com/Chemical-Structure.16244.html (accessed 04:59, Apr 30, 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) = 2.63 Log Kow (Exper. database match) = 3.26 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 269.20 (Adapted Stein & Brown method) Melting Pt (deg C): 67.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0015 (Modified Grain method) VP (exp database): 4.44E-03 mm Hg at 25 deg C Subcooled liquid VP: 0.0118 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): 78.04 log Kow used: 3.26 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1828.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.82E-008 atm-m3/mole Group Method: 3.88E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.882E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.26 (exp database) Log Kaw used: -6.128 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.388 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5385 Biowin2 (Non-Linear Model) : 0.3529 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3577 (weeks-months) Biowin4 (Primary Survey Model) : 3.3554 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4265 Biowin6 (MITI Non-Linear Model): 0.1955 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0198 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): 1.57 Pa (0.0118 mm Hg) Log Koa (Koawin est ): 9.388 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.91E-006 Octanol/air (Koa) model: 0.0006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.89E-005 Mackay model : 0.000153 Octanol/air (Koa) model: 0.0458 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.8907 E-12 cm3/molecule-sec Half-Life = 1.552 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.627 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000111 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 521.4 Log Koc: 2.717 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 = 1.410 (BCF = 25.72) log Kow used: 3.26 (expkow database) Volatilization from Water: Henry LC: 3.88E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2098 hours (87.41 days) Half-Life from Model Lake : 2.3E+004 hours (958.5 days) Removal In Wastewater Treatment: Total removal: 8.64 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.47 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.785 37.2 1000 Water 16.8 900 1000 Soil 81.7 1.8e+003 1000 Sediment 0.694 8.1e+003 0 Persistence Time: 1.19e+003 hr
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