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2-Ethoxy-1,3-dimethyl-5-{2-methyl-1-[(3-phenoxybenzyl)oxy]-2-propanyl}benzene
CCOc1c(cc(cc1C)C(C)(C)COCc2cccc(c2)Oc3ccccc3)C
InChI=1S/C27H32O3/c1-6-29-26-20(2)15-23(16-21(26)3)27(4,5)19-28-18-22-11-10-14-25(17-22)30-24-12-8-7-9-13-24/h7-17H,6,18-19H2,1-5H3
AHNXEIGCQXURNZ-UHFFFAOYSA-N
CSID:2327353, http://www.chemspider.com/Chemical-Structure.2327353.html (accessed 04:50, Jul 8, 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) = 8.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.79 (Adapted Stein & Brown method) Melting Pt (deg C): 198.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-009 (Modified Grain method) Subcooled liquid VP: 7.04E-008 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): 0.0001384 log Kow used: 8.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00023872 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.75E-008 atm-m3/mole Group Method: 1.58E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.962E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.57 (KowWin est) Log Kaw used: -5.949 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.519 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5249 Biowin2 (Non-Linear Model) : 0.3921 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8404 (months ) Biowin4 (Primary Survey Model) : 3.1230 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1858 Biowin6 (MITI Non-Linear Model): 0.0297 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1685 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): 9.39E-006 Pa (7.04E-008 mm Hg) Log Koa (Koawin est ): 14.519 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.32 Octanol/air (Koa) model: 81.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.92 Mackay model : 0.962 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.9564 E-12 cm3/molecule-sec Half-Life = 0.173 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.072 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.275E+005 Log Koc: 5.722 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 = 2.662 (BCF = 459.5) log Kow used: 8.57 (estimated) Volatilization from Water: Henry LC: 1.58E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.453E+004 hours (3106 days) Half-Life from Model Lake : 8.133E+005 hours (3.389E+004 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0314 4.14 1000 Water 1.34 1.44e+003 1000 Soil 32.4 2.88e+003 1000 Sediment 66.3 1.3e+004 0 Persistence Time: 4.95e+003 hr
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