Try beta.chemspider
- 2 of 2 defined stereocentres
7-Hydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4H-chromen-4-one
COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=C(C=C3)C4=CC(=O)C5=C(O4)C=C(C=C5)O)CO)O
InChI=1S/C25H20O8/c1-30-22-9-14(2-6-17(22)28)25-24(12-26)31-19-7-3-13(8-23(19)33-25)20-11-18(29)16-5-4-15(27)10-21(16)32-20/h2-11,24-28H,12H2,1H3/t24-,25-/m1/s1
VZSMOFOYMTXSOR-JWQCQUIFSA-N
CSID:8519076, http://www.chemspider.com/Chemical-Structure.8519076.html (accessed 01:20, 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) = 3.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 644.74 (Adapted Stein & Brown method) Melting Pt (deg C): 280.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.47E-018 (Modified Grain method) Subcooled liquid VP: 5.6E-015 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): 50.51 log Kow used: 3.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.3887 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 : 1.40E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.894E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.01 (KowWin est) Log Kaw used: -23.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.252 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4589 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2260 (months ) Biowin4 (Primary Survey Model) : 3.6958 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6990 Biowin6 (MITI Non-Linear Model): 0.3491 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5370 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): 7.47E-013 Pa (5.6E-015 mm Hg) Log Koa (Koawin est ): 26.252 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.02E+006 Octanol/air (Koa) model: 4.39E+013 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 = 268.1450 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.720 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs 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 : 1.14E+005 Log Koc: 5.057 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 = 0.127 (BCF = 1.34) log Kow used: 3.01 (estimated) Volatilization from Water: Henry LC: 1.4E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.856E+021 hours (3.69E+020 days) Half-Life from Model Lake : 9.661E+022 hours (4.025E+021 days) Removal In Wastewater Treatment: Total removal: 5.78 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.65 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 2.26e-010 0.701 1000 Water 10.7 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 0.273 1.3e+004 0 Persistence Time: 2.69e+003 hr
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