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1-Methoxy-3-{2-[3-(trifluoromethyl)phenoxy]ethoxy}benzene
COc1cccc(c1)OCCOc2cccc(c2)C(F)(F)F
InChI=1S/C16H15F3O3/c1-20-13-5-3-7-15(11-13)22-9-8-21-14-6-2-4-12(10-14)16(17,18)19/h2-7,10-11H,8-9H2,1H3
OHUFPKJIMHCKGF-UHFFFAOYSA-N
CSID:2173328, http://www.chemspider.com/Chemical-Structure.2173328.html (accessed 04:29, Jul 15, 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) = 4.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 345.03 (Adapted Stein & Brown method) Melting Pt (deg C): 107.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.71E-005 (Modified Grain method) Subcooled liquid VP: 0.000173 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): 0.7498 log Kow used: 4.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.037155 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.41E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.485E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.85 (KowWin est) Log Kaw used: -4.415 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.265 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4742 Biowin2 (Non-Linear Model) : 0.4133 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8217 (months ) Biowin4 (Primary Survey Model) : 3.3541 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5859 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5791 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): 0.0231 Pa (0.000173 mm Hg) Log Koa (Koawin est ): 9.265 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00013 Octanol/air (Koa) model: 0.000452 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00468 Mackay model : 0.0103 Octanol/air (Koa) model: 0.0349 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 214.8452 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.597 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00749 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.186E+004 Log Koc: 4.913 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 = 3.035 (BCF = 1083) log Kow used: 4.85 (estimated) Volatilization from Water: Henry LC: 9.41E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1101 hours (45.89 days) Half-Life from Model Lake : 1.216E+004 hours (506.8 days) Removal In Wastewater Treatment: Total removal: 72.40 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.74 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 0.0278 1.19 1000 Water 9.95 1.44e+003 1000 Soil 68.2 2.88e+003 1000 Sediment 21.8 1.3e+004 0 Persistence Time: 2.04e+003 hr
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