Try beta.chemspider
- Double-bond stereo
(2E)-3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-2-propen-1-one
c1cc(ccc1/C=C/C(=O)c2c(cc(cc2O)O)O)O
InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+
YQHMWTPYORBCMF-ZZXKWVIFSA-N
CSID:4444447, http://www.chemspider.com/Chemical-Structure.4444447.html (accessed 15:10, Apr 26, 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) = 3.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.04 (Adapted Stein & Brown method) Melting Pt (deg C): 199.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.94E-011 (Modified Grain method) Subcooled liquid VP: 4.07E-009 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): 104.4 log Kow used: 3.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2109.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.30E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.038E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.29 (KowWin est) Log Kaw used: -14.755 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.045 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0880 Biowin2 (Non-Linear Model) : 0.9108 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8006 (weeks ) Biowin4 (Primary Survey Model) : 3.5915 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3385 Biowin6 (MITI Non-Linear Model): 0.1457 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0475 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): 5.43E-007 Pa (4.07E-009 mm Hg) Log Koa (Koawin est ): 18.045 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.53 Octanol/air (Koa) model: 2.72E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 220.3000 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 222.9600 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.583 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.576 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.574E+004 Log Koc: 4.411 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 = 0.994 (BCF = 9.859) log Kow used: 3.29 (estimated) Volatilization from Water: Henry LC: 4.3E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.247E+013 hours (9.361E+011 days) Half-Life from Model Lake : 2.451E+014 hours (1.021E+013 days) Removal In Wastewater Treatment: Total removal: 9.07 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.91 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 2.17e-007 1.12 1000 Water 16.4 360 1000 Soil 83.1 720 1000 Sediment 0.477 3.24e+003 0 Persistence Time: 781 hr
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