Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(2E)-1-[(2S,3S)-3,4-Dihydroxy-2-(2-hydroxy-2-propanyl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)-2-propen-1-one
O=C(c2ccc1O[C@@H]([C@@H](O)c1c2O)C(O)(C)C)\C=C\c3ccc(O)cc3
InChI=1S/C20H20O6/c1-20(2,25)19-18(24)16-15(26-19)10-8-13(17(16)23)14(22)9-5-11-3-6-12(21)7-4-11/h3-10,18-19,21,23-25H,1-2H3/b9-5+/t18-,19-/m0/s1
KJPLNWFZFTXFPY-FQMXMGHCSA-N
CSID:9500691, http://www.chemspider.com/Chemical-Structure.9500691.html (accessed 02:15, Jul 8, 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) = 2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.12 (Adapted Stein & Brown method) Melting Pt (deg C): 229.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.92E-014 (Modified Grain method) Subcooled liquid VP: 4.55E-012 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): 110.4 log Kow used: 2.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36696 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.84E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.240E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.68 (KowWin est) Log Kaw used: -16.935 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.615 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9230 Biowin2 (Non-Linear Model) : 0.7222 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3916 (weeks-months) Biowin4 (Primary Survey Model) : 3.4439 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3873 Biowin6 (MITI Non-Linear Model): 0.0931 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2240 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): 6.07E-010 Pa (4.55E-012 mm Hg) Log Koa (Koawin est ): 19.615 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.95E+003 Octanol/air (Koa) model: 1.01E+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 = 262.0784 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 264.7384 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 29.385 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 29.090 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 785.828 Min (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 : 148.1 Log Koc: 2.171 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 = 0.525 (BCF = 3.35) log Kow used: 2.68 (estimated) Volatilization from Water: Henry LC: 2.84E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.892E+015 hours (1.622E+014 days) Half-Life from Model Lake : 4.246E+016 hours (1.769E+015 days) Removal In Wastewater Treatment: Total removal: 3.73 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.62 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 6.72e-007 0.944 1000 Water 14.5 900 1000 Soil 85.3 1.8e+003 1000 Sediment 0.168 8.1e+003 0 Persistence Time: 1.71e+003 hr
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