Try beta.chemspider
- Double-bond stereo
2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-6-[(1E)-3-methyl-1-buten-1-yl]-4H-chromen-4-one
O=C\1c3c(O)c(c(O)cc3O/C(=C/1)c2ccc(O)cc2O)/C=C/C(C)C
InChI=1S/C20H18O6/c1-10(2)3-5-13-15(23)8-18-19(20(13)25)16(24)9-17(26-18)12-6-4-11(21)7-14(12)22/h3-10,21-23,25H,1-2H3/b5-3+
BEALEKDGCXYWLB-HWKANZROSA-N
CSID:8626190, http://www.chemspider.com/Chemical-Structure.8626190.html (accessed 18:39, Apr 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) = 4.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.79 (Adapted Stein & Brown method) Melting Pt (deg C): 237.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.48E-014 (Modified Grain method) Subcooled liquid VP: 1.48E-011 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): 2.679 log Kow used: 4.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6556 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.55E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.302E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.59 (KowWin est) Log Kaw used: -18.511 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.101 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1808 Biowin2 (Non-Linear Model) : 0.9679 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5610 (weeks-months) Biowin4 (Primary Survey Model) : 3.5501 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2294 Biowin6 (MITI Non-Linear Model): 0.0435 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0178 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): 1.97E-009 Pa (1.48E-011 mm Hg) Log Koa (Koawin est ): 23.101 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.52E+003 Octanol/air (Koa) model: 3.1E+010 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 = 289.6496 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 297.2496 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 26.588 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 25.908 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 17.325001 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 24.150000 E-17 cm3/molecule-sec [Trans-] Half-Life = 95.252 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 68.333 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 1.815E+005 Log Koc: 5.259 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 = 1.992 (BCF = 98.26) log Kow used: 4.59 (estimated) Volatilization from Water: Henry LC: 7.55E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.46E+017 hours (6.082E+015 days) Half-Life from Model Lake : 1.592E+018 hours (6.635E+016 days) Removal In Wastewater Treatment: Total removal: 60.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.11 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 4.83e-009 0.569 1000 Water 9.75 900 1000 Soil 81.3 1.8e+003 1000 Sediment 8.98 8.1e+003 0 Persistence Time: 2.02e+003 hr
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