Try beta.chemspider
1-(2,6-Dihydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)-1-propanone
COc1cc(c(c(c1)O)C(=O)CCc2ccc(cc2)O)O
InChI=1S/C16H16O5/c1-21-12-8-14(19)16(15(20)9-12)13(18)7-4-10-2-5-11(17)6-3-10/h2-3,5-6,8-9,17,19-20H,4,7H2,1H3
UPXIBKPHJYQSGP-UHFFFAOYSA-N
CSID:390738, http://www.chemspider.com/Chemical-Structure.390738.html (accessed 17:54, May 21, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.29 (Adapted Stein & Brown method) Melting Pt (deg C): 192.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.91E-010 (Modified Grain method) Subcooled liquid VP: 1.09E-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): 18.36 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 760.17 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-013 atm-m3/mole Group Method: 4.88E-019 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.946E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -11.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.413 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1511 Biowin2 (Non-Linear Model) : 0.9822 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5757 (weeks-months) Biowin4 (Primary Survey Model) : 3.5372 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4035 Biowin6 (MITI Non-Linear Model): 0.2440 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1164 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): 1.45E-006 Pa (1.09E-008 mm Hg) Log Koa (Koawin est ): 15.413 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.06 Octanol/air (Koa) model: 635 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.7538 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.624 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.131E+004 Log Koc: 4.054 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 = 1.591 (BCF = 39.03) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 1.11E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.956E+009 hours (3.732E+008 days) Half-Life from Model Lake : 9.77E+010 hours (4.071E+009 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 8.41e-005 1.25 1000 Water 10.9 900 1000 Soil 86.1 1.8e+003 1000 Sediment 3.02 8.1e+003 0 Persistence Time: 1.9e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight