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3-(3,4-Dimethoxyphenyl)-1-(3-hydroxyphenyl)-1-propanone
COc1ccc(cc1OC)CCC(=O)c2cccc(c2)O
InChI=1S/C17H18O4/c1-20-16-9-7-12(10-17(16)21-2)6-8-15(19)13-4-3-5-14(18)11-13/h3-5,7,9-11,18H,6,8H2,1-2H3
FHRRNHCFBUDADJ-UHFFFAOYSA-N
CSID:2052105, http://www.chemspider.com/Chemical-Structure.2052105.html (accessed 07:37, May 13, 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) = 3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.27 (Adapted Stein & Brown method) Melting Pt (deg C): 159.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.96E-008 (Modified Grain method) Subcooled liquid VP: 9.39E-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): 142.7 log Kow used: 3.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 98.356 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.83E-013 atm-m3/mole Group Method: 2.62E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.046E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.04 (KowWin est) Log Kaw used: -10.805 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.845 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0524 Biowin2 (Non-Linear Model) : 0.9887 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4092 (weeks-months) Biowin4 (Primary Survey Model) : 3.5378 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4848 Biowin6 (MITI Non-Linear Model): 0.3570 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0420 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): 0.000125 Pa (9.39E-007 mm Hg) Log Koa (Koawin est ): 13.845 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.024 Octanol/air (Koa) model: 17.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.464 Mackay model : 0.657 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.5720 E-12 cm3/molecule-sec Half-Life = 0.161 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.928 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.561 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3008 Log Koc: 3.478 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 = 0.799 (BCF = 6.291) log Kow used: 3.04 (estimated) Volatilization from Water: Henry LC: 2.62E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.781E+007 hours (1.576E+006 days) Half-Life from Model Lake : 4.125E+008 hours (1.719E+007 days) Removal In Wastewater Treatment: Total removal: 6.04 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.92 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 0.000413 3.86 1000 Water 12.7 900 1000 Soil 87 1.8e+003 1000 Sediment 0.317 8.1e+003 0 Persistence Time: 1.78e+003 hr
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