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7-Hydroxy-3-(2-hydroxy-4-methoxybenzyl)-5,8-dimethoxy-6-methyl-2,3-dihydro-4H-chromen-4-one
Cc1c(c(c2c(c1OC)C(=O)C(CO2)Cc3ccc(cc3O)OC)OC)O
InChI=1S/C20H22O7/c1-10-16(22)20(26-4)19-15(18(10)25-3)17(23)12(9-27-19)7-11-5-6-13(24-2)8-14(11)21/h5-6,8,12,21-22H,7,9H2,1-4H3
BWBMGXRBGCGOPN-UHFFFAOYSA-N
CSID:4476815, http://www.chemspider.com/Chemical-Structure.4476815.html (accessed 08:16, Jun 17, 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) = 3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.80 (Adapted Stein & Brown method) Melting Pt (deg C): 221.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-012 (Modified Grain method) Subcooled liquid VP: 1.52E-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): 23.47 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48.964 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.78E-020 atm-m3/mole Group Method: 3.88E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.498E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -17.557 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.897 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4447 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0799 (months ) Biowin4 (Primary Survey Model) : 3.5362 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6693 Biowin6 (MITI Non-Linear Model): 0.3839 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2186 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): 2.03E-008 Pa (1.52E-010 mm Hg) Log Koa (Koawin est ): 20.897 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 148 Octanol/air (Koa) model: 1.94E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 235.0310 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.546 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.121E+004 Log Koc: 4.960 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 = 1.033 (BCF = 10.78) log Kow used: 3.34 (estimated) Volatilization from Water: Henry LC: 3.88E-016 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.92E+012 hours (1.217E+011 days) Half-Life from Model Lake : 3.185E+013 hours (1.327E+012 days) Removal In Wastewater Treatment: Total removal: 9.87 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.72 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 1.62e-005 1.09 1000 Water 9.54 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.549 1.3e+004 0 Persistence Time: 2.79e+003 hr
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