Try beta.chemspider
- 2 of 2 defined stereocentres
3,7-Dihydroxy-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=C(C(=O)C5=C(O4)C=C(C=C5)O)O)CO)O
InChI=1S/C25H20O9/c1-31-19-8-12(2-6-16(19)28)24-21(11-26)32-17-7-3-13(9-20(17)34-24)25-23(30)22(29)15-5-4-14(27)10-18(15)33-25/h2-10,21,24,26-28,30H,11H2,1H3/t21-,24-/m1/s1
RNEBFSLHJFKBJO-ZJSXRUAMSA-N
CSID:9973006, http://www.chemspider.com/Chemical-Structure.9973006.html (accessed 09:06, Apr 23, 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) = 2.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 695.73 (Adapted Stein & Brown method) Melting Pt (deg C): 304.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E-020 (Modified Grain method) Subcooled liquid VP: 2.39E-017 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): 102.6 log Kow used: 2.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.6523 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 : 4.06E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.078E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.53 (KowWin est) Log Kaw used: -23.780 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.310 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6100 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3506 (weeks-months) Biowin4 (Primary Survey Model) : 3.8022 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8063 Biowin6 (MITI Non-Linear Model): 0.4727 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7433 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): 3.19E-015 Pa (2.39E-017 mm Hg) Log Koa (Koawin est ): 26.310 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.41E+008 Octanol/air (Koa) model: 5.01E+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 = 276.3700 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.865 Min Ozone Reaction: OVERALL Ozone Rate Constant = 126.000000 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 13.097 Min 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 : 2870 Log Koc: 3.458 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 = -0.242 (BCF = 0.5729) log Kow used: 2.53 (estimated) Volatilization from Water: Henry LC: 4.06E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.108E+022 hours (1.295E+021 days) Half-Life from Model Lake : 3.39E+023 hours (1.413E+022 days) Removal In Wastewater Treatment: Total removal: 3.18 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.08 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 2.89e-008 0.177 1000 Water 15.8 900 1000 Soil 84.1 1.8e+003 1000 Sediment 0.136 8.1e+003 0 Persistence Time: 1.66e+003 hr
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