Try beta.chemspider
7-Hydroxy-6,8-bis(2-hydroxybenzyl)-5-methoxy-2-phenyl-2,3-dihydro-4H-chromen-4-one
COc1c(c(c(c2c1C(=O)CC(O2)c3ccccc3)Cc4ccccc4O)O)Cc5ccccc5O
InChI=1S/C30H26O6/c1-35-29-21(15-19-11-5-7-13-23(19)31)28(34)22(16-20-12-6-8-14-24(20)32)30-27(29)25(33)17-26(36-30)18-9-3-2-4-10-18/h2-14,26,31-32,34H,15-17H2,1H3
GQWPRVORTHVYSD-UHFFFAOYSA-N
CSID:137495, http://www.chemspider.com/Chemical-Structure.137495.html (accessed 12:03, Jul 1, 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) = 5.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 675.63 (Adapted Stein & Brown method) Melting Pt (deg C): 294.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.92E-018 (Modified Grain method) Subcooled liquid VP: 2.93E-015 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): 0.02853 log Kow used: 5.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0024683 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.498E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.96 (KowWin est) Log Kaw used: -21.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.311 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3733 Biowin2 (Non-Linear Model) : 0.9972 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0356 (months ) Biowin4 (Primary Survey Model) : 3.2705 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0167 Biowin6 (MITI Non-Linear Model): 0.0097 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3901 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): 3.91E-013 Pa (2.93E-015 mm Hg) Log Koa (Koawin est ): 27.311 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.68E+006 Octanol/air (Koa) model: 5.02E+014 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 = 250.1318 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.513 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 : 2.401E+007 Log Koc: 7.380 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 = 3.051 (BCF = 1123) log Kow used: 5.96 (estimated) Volatilization from Water: Henry LC: 1.09E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.18E+020 hours (4.916E+018 days) Half-Life from Model Lake : 1.287E+021 hours (5.363E+019 days) Removal In Wastewater Treatment: Total removal: 91.98 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.21 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 1.91e-008 1.03 1000 Water 2.49 1.44e+003 1000 Soil 51 2.88e+003 1000 Sediment 46.5 1.3e+004 0 Persistence Time: 5.16e+003 hr
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