Try beta.chemspider
- Double-bond stereo
(1E,4Z,6E)-5-Hydroxy-1,7-bis(4-hydroxyphenyl)-1,4,6-heptatrien-3-one
c1cc(ccc1/C=C/C(=C/C(=O)/C=C/c2ccc(cc2)O)/O)O
InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-13,20-22H/b11-5+,12-6+,18-13-
YXAKCQIIROBKOP-HSSGTREWSA-N
CSID:4481997, http://www.chemspider.com/Chemical-Structure.4481997.html (accessed 05:08, Apr 24, 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) = 2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.76 (Adapted Stein & Brown method) Melting Pt (deg C): 214.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38E-012 (Modified Grain method) Subcooled liquid VP: 1.43E-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): 128 log Kow used: 2.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.413 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.374E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.94 (KowWin est) Log Kaw used: -17.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.287 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9979 Biowin2 (Non-Linear Model) : 0.7526 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7680 (weeks ) Biowin4 (Primary Survey Model) : 3.5895 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2989 Biowin6 (MITI Non-Linear Model): 0.0789 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3927 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): 1.91E-008 Pa (1.43E-010 mm Hg) Log Koa (Koawin est ): 20.287 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 157 Octanol/air (Koa) model: 4.75E+007 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 = 149.3257 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 151.9857 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.860 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.844 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 10.770000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 11.820000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.554 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.327 Hrs (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 : 5230 Log Koc: 3.719 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 = 1.566 (BCF = 36.8) log Kow used: 2.94 (estimated) Volatilization from Water: Henry LC: 1.1E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.346E+015 hours (3.894E+014 days) Half-Life from Model Lake : 1.02E+017 hours (4.248E+015 days) Removal In Wastewater Treatment: Total removal: 5.21 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.09 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 1.7e-008 1.03 1000 Water 17 360 1000 Soil 82.7 720 1000 Sediment 0.254 3.24e+003 0 Persistence Time: 773 hr
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