5-[2-(3-Hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenol
COc1ccc(cc1O)CCc2cc(cc(c2)OC)O
InChI=1S/C16H18O4/c1-19-14-8-12(7-13(17)10-14)4-3-11-5-6-16(20-2)15(18)9-11/h5-10,17-18H,3-4H2,1-2H3
SDXKZPQOVUDXIY-UHFFFAOYSA-N
CSID:2342281, http://www.chemspider.com/Chemical-Structure.2342281.html (accessed 12:39, Jun 4, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.83 (Adapted Stein & Brown method) Melting Pt (deg C): 169.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.99E-009 (Modified Grain method) Subcooled liquid VP: 2.17E-007 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): 46.83 log Kow used: 3.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 54.405 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.41E-014 atm-m3/mole Group Method: 1.86E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.388E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.68 (KowWin est) Log Kaw used: -12.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.686 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2217 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4398 (weeks-months) Biowin4 (Primary Survey Model) : 3.5485 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3537 Biowin6 (MITI Non-Linear Model): 0.2208 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3783 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): 2.89E-005 Pa (2.17E-007 mm Hg) Log Koa (Koawin est ): 15.686 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.104 Octanol/air (Koa) model: 1.19E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.789 Mackay model : 0.892 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 204.2368 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.628 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.841 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.826E+004 Log Koc: 4.451 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 = 2.137 (BCF = 137.1) log Kow used: 3.68 (estimated) Volatilization from Water: Henry LC: 1.86E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.214E+008 hours (2.172E+007 days) Half-Life from Model Lake : 5.687E+009 hours (2.37E+008 days) Removal In Wastewater Treatment: Total removal: 17.82 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.59 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 7.9e-005 1.26 1000 Water 11.4 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.26 8.1e+003 0 Persistence Time: 1.85e+003 hr
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