1-(2-Hydroxy-4,6-dimethoxyphenyl)-2-(4-methoxyphenyl)ethanone
COc1ccc(cc1)CC(=O)c2c(cc(cc2OC)OC)O
InChI=1S/C17H18O5/c1-20-12-6-4-11(5-7-12)8-14(18)17-15(19)9-13(21-2)10-16(17)22-3/h4-7,9-10,19H,8H2,1-3H3
ROJOJPXRGHLGTC-UHFFFAOYSA-N
CSID:600422, http://www.chemspider.com/Chemical-Structure.600422.html (accessed 13:42, May 28, 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) = 3.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.32 (Adapted Stein & Brown method) Melting Pt (deg C): 171.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.36E-008 (Modified Grain method) Subcooled liquid VP: 4.49E-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): 20.28 log Kow used: 3.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 168.29 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.15E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.668E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.92 (KowWin est) Log Kaw used: -9.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.976 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1767 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3158 (weeks-months) Biowin4 (Primary Survey Model) : 3.5918 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5752 Biowin6 (MITI Non-Linear Model): 0.4359 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1259 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): 5.99E-005 Pa (4.49E-007 mm Hg) Log Koa (Koawin est ): 12.976 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0501 Octanol/air (Koa) model: 2.32 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.644 Mackay model : 0.8 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.3293 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.631 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.722 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5210 Log Koc: 3.717 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 = 1.479 (BCF = 30.14) log Kow used: 3.92 (estimated) Volatilization from Water: Henry LC: 2.15E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.735E+007 hours (1.973E+006 days) Half-Life from Model Lake : 5.165E+008 hours (2.152E+007 days) Removal In Wastewater Treatment: Total removal: 26.55 percent Total biodegradation: 0.29 percent Total sludge adsorption: 26.26 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 0.000516 1.26 1000 Water 11.1 900 1000 Soil 86.7 1.8e+003 1000 Sediment 2.17 8.1e+003 0 Persistence Time: 1.87e+003 hr
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