Try beta.chemspider
- Double-bond stereo
(1E,4Z,6E)-5-Hydroxy-1,7-bis(2-methoxyphenyl)-1,4,6-heptatrien-3-one
O=C(\C=C(/O)\C=C\c1ccccc1OC)\C=C\c2ccccc2OC
InChI=1S/C21H20O4/c1-24-20-9-5-3-7-16(20)11-13-18(22)15-19(23)14-12-17-8-4-6-10-21(17)25-2/h3-15,22H,1-2H3/b13-11+,14-12+,18-15-
UGDDIUYREDOFJT-OCPBWFIYSA-N
CSID:8696256, http://www.chemspider.com/Chemical-Structure.8696256.html (accessed 01:40, Jul 4, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.39 (Adapted Stein & Brown method) Melting Pt (deg C): 185.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-011 (Modified Grain method) Subcooled liquid VP: 6.88E-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): 2.526 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.040315 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.54E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.541E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -11.839 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.899 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0168 Biowin2 (Non-Linear Model) : 0.9675 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4770 (weeks-months) Biowin4 (Primary Survey Model) : 3.6239 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4782 Biowin6 (MITI Non-Linear Model): 0.1736 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3572 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): 9.17E-008 Pa (6.88E-010 mm Hg) Log Koa (Koawin est ): 15.899 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 32.7 Octanol/air (Koa) model: 1.95E+003 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 = 128.4735 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 131.1335 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.999 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.979 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] 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 : 1053 Log Koc: 3.022 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 = 2.430 (BCF = 269.1) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 3.54E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.033E+010 hours (1.264E+009 days) Half-Life from Model Lake : 3.309E+011 hours (1.379E+010 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 0.000406 1.12 1000 Water 10.9 900 1000 Soil 86.1 1.8e+003 1000 Sediment 2.96 8.1e+003 0 Persistence Time: 1.89e+003 hr
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