- Double-bond stereo
5-Hydroxy-2-[(E)-2-phenylvinyl]-4H-chromen-4-one
c1ccc(cc1)/C=C/c2cc(=O)c3c(cccc3o2)O
InChI=1S/C17H12O3/c18-14-7-4-8-16-17(14)15(19)11-13(20-16)10-9-12-5-2-1-3-6-12/h1-11,18H/b10-9+
TVYPHWROTJAZCQ-MDZDMXLPSA-N
CSID:4978967, http://www.chemspider.com/Chemical-Structure.4978967.html (accessed 10:21, Mar 28, 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) = 4.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.47 (Adapted Stein & Brown method) Melting Pt (deg C): 167.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-008 (Modified Grain method) Subcooled liquid VP: 4.73E-007 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): 9.322 log Kow used: 4.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.811 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 : 5.97E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.006E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.57 (KowWin est) Log Kaw used: -6.612 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.182 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0044 Biowin2 (Non-Linear Model) : 0.9772 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6129 (weeks-months) Biowin4 (Primary Survey Model) : 3.5659 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3874 Biowin6 (MITI Non-Linear Model): 0.1958 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0629 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): 6.31E-005 Pa (4.73E-007 mm Hg) Log Koa (Koawin est ): 11.182 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0476 Octanol/air (Koa) model: 0.0373 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.632 Mackay model : 0.792 Octanol/air (Koa) model: 0.749 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 266.6400 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.882 Min Ozone Reaction: OVERALL Ozone Rate Constant = 48.600002 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 33.956 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.712 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8129 Log Koc: 3.910 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 = 1.981 (BCF = 95.61) log Kow used: 4.57 (estimated) Volatilization from Water: Henry LC: 5.97E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.594E+005 hours (6643 days) Half-Life from Model Lake : 1.739E+006 hours (7.247E+004 days) Removal In Wastewater Treatment: Total removal: 59.66 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.11 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 0.0126 0.356 1000 Water 14.3 900 1000 Soil 73 1.8e+003 1000 Sediment 12.6 8.1e+003 0 Persistence Time: 1.26e+003 hr
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