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4-[1-Hydroxy-2-(hydroxymethoxy)-2-(2-methoxyphenyl)ethyl]-2-methoxyphenol
COc1ccccc1C(C(c2ccc(c(c2)OC)O)O)OCO
InChI=1S/C17H20O6/c1-21-14-6-4-3-5-12(14)17(23-10-18)16(20)11-7-8-13(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3
COXIJIHARCXZBW-UHFFFAOYSA-N
CSID:22298, http://www.chemspider.com/Chemical-Structure.22298.html (accessed 12:53, 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) = 0.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.82 (Adapted Stein & Brown method) Melting Pt (deg C): 198.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.7E-012 (Modified Grain method) Subcooled liquid VP: 5.79E-010 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): 2223 log Kow used: 0.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 99593 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.63E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.650E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.73 (KowWin est) Log Kaw used: -15.829 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.559 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9448 Biowin2 (Non-Linear Model) : 0.9353 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7427 (weeks-months) Biowin4 (Primary Survey Model) : 3.8286 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6258 Biowin6 (MITI Non-Linear Model): 0.5366 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5461 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): 7.72E-008 Pa (5.79E-010 mm Hg) Log Koa (Koawin est ): 16.559 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 38.9 Octanol/air (Koa) model: 8.89E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.9270 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.212 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: 0.73 (estimated) Volatilization from Water: Henry LC: 3.63E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.887E+014 hours (1.203E+013 days) Half-Life from Model Lake : 3.149E+015 hours (1.312E+014 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 9.78e-008 2.42 1000 Water 43.1 900 1000 Soil 56.8 1.8e+003 1000 Sediment 0.0871 8.1e+003 0 Persistence Time: 1.02e+003 hr
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