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1,3-Dichloro-2-[2-(2-chloro-4-methoxyphenyl)ethyl]-5-methoxybenzene
Clc1cc(OC)cc(Cl)c1CCc2ccc(OC)cc2Cl
InChI=1S/C16H15Cl3O2/c1-20-11-5-3-10(14(17)7-11)4-6-13-15(18)8-12(21-2)9-16(13)19/h3,5,7-9H,4,6H2,1-2H3
HECSMRJZFGSOKW-UHFFFAOYSA-N
CSID:8696870, http://www.chemspider.com/Chemical-Structure.8696870.html (accessed 09:15, May 4, 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) = 6.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.25 (Adapted Stein & Brown method) Melting Pt (deg C): 150.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.14E-007 (Modified Grain method) Subcooled liquid VP: 9.7E-006 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): 0.009585 log Kow used: 6.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.003506 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.07E-007 atm-m3/mole Group Method: 7.56E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.439E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.83 (KowWin est) Log Kaw used: -4.431 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.261 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4089 Biowin2 (Non-Linear Model) : 0.0915 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5496 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8702 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0233 Biowin6 (MITI Non-Linear Model): 0.0062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8946 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): 0.00129 Pa (9.7E-006 mm Hg) Log Koa (Koawin est ): 11.261 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00232 Octanol/air (Koa) model: 0.0448 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0773 Mackay model : 0.157 Octanol/air (Koa) model: 0.782 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.3512 E-12 cm3/molecule-sec Half-Life = 0.303 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.631 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.117 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.769E+004 Log Koc: 4.678 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 = 4.563 (BCF = 3.652e+004) log Kow used: 6.83 (estimated) Volatilization from Water: Henry LC: 7.56E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 16.3 hours Half-Life from Model Lake : 333.7 hours (13.9 days) Removal In Wastewater Treatment: Total removal: 93.76 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.97 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0309 7.26 1000 Water 0.879 4.32e+003 1000 Soil 41.6 8.64e+003 1000 Sediment 57.5 3.89e+004 0 Persistence Time: 1.02e+004 hr
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