Try beta.chemspider
5-Hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,7-dimethoxy-2,3-dihydro-4H-chromen-4-one
O=C2c3c(O)c(OC)c(OC)cc3OC(c1cc(O)c(OC)c(OC)c1)C2
InChI=1S/C19H20O8/c1-23-14-6-9(5-11(21)18(14)25-3)12-7-10(20)16-13(27-12)8-15(24-2)19(26-4)17(16)22/h5-6,8,12,21-22H,7H2,1-4H3
ABIJRPKPVBZTCW-UHFFFAOYSA-N
CSID:9008636, http://www.chemspider.com/Chemical-Structure.9008636.html (accessed 14:00, Jun 29, 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) = 1.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.25 (Adapted Stein & Brown method) Melting Pt (deg C): 222.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-012 (Modified Grain method) Subcooled liquid VP: 1.47E-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): 108.1 log Kow used: 1.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 267.39 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.45E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.268E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.87 (KowWin est) Log Kaw used: -15.851 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.721 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4664 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1671 (months ) Biowin4 (Primary Survey Model) : 3.7475 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8511 Biowin6 (MITI Non-Linear Model): 0.7352 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8042 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): 1.96E-008 Pa (1.47E-010 mm Hg) Log Koa (Koawin est ): 17.721 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 153 Octanol/air (Koa) model: 1.29E+005 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 = 250.6126 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.512 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 : 9.36E+004 Log Koc: 4.971 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 = -0.099 (BCF = 0.7956) log Kow used: 1.87 (estimated) Volatilization from Water: Henry LC: 3.45E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.292E+014 hours (1.372E+013 days) Half-Life from Model Lake : 3.592E+015 hours (1.497E+014 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 2.34e-007 1.02 1000 Water 26.1 1.44e+003 1000 Soil 73.8 2.88e+003 1000 Sediment 0.0892 1.3e+004 0 Persistence Time: 1.77e+003 hr
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