Try beta.chemspider
1,3-Dichloro-5-methoxybenzene
COc1cc(cc(c1)Cl)Cl
InChI=1S/C7H6Cl2O/c1-10-7-3-5(8)2-6(9)4-7/h2-4H,1H3
SSNXYMVLSOMJLU-UHFFFAOYSA-N
CSID:33621, http://www.chemspider.com/Chemical-Structure.33621.html (accessed 15:21, Apr 25, 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) = 3.36 Log Kow (Exper. database match) = 3.80 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 215.67 (Adapted Stein & Brown method) Melting Pt (deg C): 20.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.111 (Modified Grain method) MP (exp database): 40-42 deg C Subcooled liquid VP: 0.152 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): 32.36 log Kow used: 3.80 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 59.007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E-004 atm-m3/mole Group Method: 3.15E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.990E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.80 (exp database) Log Kaw used: -2.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.945 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4303 Biowin2 (Non-Linear Model) : 0.2162 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3366 (weeks-months) Biowin4 (Primary Survey Model) : 3.3388 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4181 Biowin6 (MITI Non-Linear Model): 0.2107 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1563 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): 20.3 Pa (0.152 mm Hg) Log Koa (Koawin est ): 5.945 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.48E-007 Octanol/air (Koa) model: 2.16E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.35E-006 Mackay model : 1.18E-005 Octanol/air (Koa) model: 1.73E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.4710 E-12 cm3/molecule-sec Half-Life = 0.932 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.189 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.59E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 308.9 Log Koc: 2.490 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 = 2.226 (BCF = 168.3) log Kow used: 3.80 (expkow database) Volatilization from Water: Henry LC: 0.00315 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.605 hours Half-Life from Model Lake : 129.1 hours (5.378 days) Removal In Wastewater Treatment: Total removal: 62.48 percent Total biodegradation: 0.15 percent Total sludge adsorption: 16.63 percent Total to Air: 45.70 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.32 22.4 1000 Water 12.3 900 1000 Soil 83.6 1.8e+003 1000 Sediment 1.81 8.1e+003 0 Persistence Time: 670 hr
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