Try beta.chemspider
- Double-bond stereo
(2E)-1-(5-Hydroxy-7-methoxy-2,2-dimethyl-2H-chromen-6-yl)-3-(4-hydroxyphenyl)-2-propen-1-one
CC1(C=CC2=C(C(=C(C=C2O1)OC)C(=O)/C=C/C3=CC=C(C=C3)O)O)C
InChI=1S/C21H20O5/c1-21(2)11-10-15-17(26-21)12-18(25-3)19(20(15)24)16(23)9-6-13-4-7-14(22)8-5-13/h4-12,22,24H,1-3H3/b9-6+
CVMUWVCGBFJJFI-RMKNXTFCSA-N
CSID:8513534, http://www.chemspider.com/Chemical-Structure.8513534.html (accessed 03:10, Jul 2, 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) = 5.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.21 (Adapted Stein & Brown method) Melting Pt (deg C): 210.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.96E-012 (Modified Grain method) Subcooled liquid VP: 7.5E-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): 0.797 log Kow used: 5.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.788 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 : 5.20E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.631E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.22 (KowWin est) Log Kaw used: -12.672 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.892 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8981 Biowin2 (Non-Linear Model) : 0.8950 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1824 (months ) Biowin4 (Primary Survey Model) : 3.3973 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4351 Biowin6 (MITI Non-Linear Model): 0.1171 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3825 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): 1E-007 Pa (7.5E-010 mm Hg) Log Koa (Koawin est ): 17.892 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 30 Octanol/air (Koa) model: 1.91E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 278.2016 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 280.8616 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 27.682 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 27.420 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 3.150000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec [Trans-] Half-Life = 523.885 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 392.914 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.281E+004 Log Koc: 4.632 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 = 2.478 (BCF = 300.5) log Kow used: 5.22 (estimated) Volatilization from Water: Henry LC: 5.2E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.114E+011 hours (8.807E+009 days) Half-Life from Model Lake : 2.306E+012 hours (9.607E+010 days) Removal In Wastewater Treatment: Total removal: 83.55 percent Total biodegradation: 0.72 percent Total sludge adsorption: 82.84 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 3.06e-005 0.835 1000 Water 5.25 1.44e+003 1000 Soil 69.1 2.88e+003 1000 Sediment 25.7 1.3e+004 0 Persistence Time: 3.8e+003 hr
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