Try beta.chemspider
- Double-bond stereo
(2E)-1-[2,4-Dihydroxy-5-(3-methyl-2-buten-1-yl)phenyl]-3-(4-hydroxyphenyl)-2-propen-1-one
CC(=CCc1cc(c(cc1O)O)C(=O)/C=C/c2ccc(cc2)O)C
InChI=1S/C20H20O4/c1-13(2)3-7-15-11-17(20(24)12-19(15)23)18(22)10-6-14-4-8-16(21)9-5-14/h3-6,8-12,21,23-24H,7H2,1-2H3/b10-6+
BLZGPHNVMRXDCB-UXBLZVDNSA-N
CSID:4953423, http://www.chemspider.com/Chemical-Structure.4953423.html (accessed 16:15, 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) = 5.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.63 (Adapted Stein & Brown method) Melting Pt (deg C): 210.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.04E-012 (Modified Grain method) Subcooled liquid VP: 8.34E-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): 0.9108 log Kow used: 5.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31.009 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 : 1.17E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.236E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.35 (KowWin est) Log Kaw used: -13.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.670 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0020 Biowin2 (Non-Linear Model) : 0.7777 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5541 (weeks-months) Biowin4 (Primary Survey Model) : 3.4081 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0705 Biowin6 (MITI Non-Linear Model): 0.0215 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3877 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): 1.11E-007 Pa (8.34E-010 mm Hg) Log Koa (Koawin est ): 18.670 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 27 Octanol/air (Koa) model: 1.15E+006 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 = 308.2660 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 310.9260 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 24.982 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 24.768 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 44.049999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 45.099998 E-17 cm3/molecule-sec [Trans-] Half-Life = 37.463 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 36.591 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 : 2.616E+005 Log Koc: 5.418 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 = 2.577 (BCF = 377.6) log Kow used: 5.35 (estimated) Volatilization from Water: Henry LC: 1.17E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.013E+011 hours (3.755E+010 days) Half-Life from Model Lake : 9.832E+012 hours (4.097E+011 days) Removal In Wastewater Treatment: Total removal: 86.07 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.34 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 9.12e-006 0.357 1000 Water 6.27 900 1000 Soil 63.8 1.8e+003 1000 Sediment 29.9 8.1e+003 0 Persistence Time: 2.57e+003 hr
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