Try beta.chemspider
- 2 of 2 defined stereocentres
(2R,3R)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,5-dihydroxy-4-methoxybenzoate
COc1c(cc(cc1O)C(=O)O[C@@H]2Cc3c(cc(cc3O[C@@H]2c4ccc(c(c4)O)O)O)O)O
InChI=1S/C23H20O10/c1-31-22-17(28)5-11(6-18(22)29)23(30)33-20-9-13-15(26)7-12(24)8-19(13)32-21(20)10-2-3-14(25)16(27)4-10/h2-8,20-21,24-29H,9H2,1H3/t20-,21-/m1/s1
BXDRTHBTGNNTEW-NHCUHLMSSA-N
CSID:410662, http://www.chemspider.com/Chemical-Structure.410662.html (accessed 17:37, May 16, 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) = 2.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 674.46 (Adapted Stein & Brown method) Melting Pt (deg C): 294.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.22E-018 (Modified Grain method) Subcooled liquid VP: 3.18E-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): 37.81 log Kow used: 2.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.016305 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.88E-034 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.114E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.50 (KowWin est) Log Kaw used: -31.619 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 34.119 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.7178 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4780 (weeks-months) Biowin4 (Primary Survey Model) : 3.7421 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4788 Biowin6 (MITI Non-Linear Model): 0.1469 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0515 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): 4.24E-013 Pa (3.18E-015 mm Hg) Log Koa (Koawin est ): 34.119 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.08E+006 Octanol/air (Koa) model: 3.23E+021 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 = 222.0703 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.578 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.298E+006 Log Koc: 6.361 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.234E-003 L/mol-sec Kb Half-Life at pH 8: 6.790 years Kb Half-Life at pH 7: 67.903 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.225 (BCF = 16.79) log Kow used: 2.50 (estimated) Volatilization from Water: Henry LC: 5.88E-034 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.127E+030 hours (8.863E+028 days) Half-Life from Model Lake : 2.321E+031 hours (9.669E+029 days) Removal In Wastewater Treatment: Total removal: 3.10 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.99 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 2.97e-018 1.16 1000 Water 16 900 1000 Soil 83.8 1.8e+003 1000 Sediment 0.131 8.1e+003 0 Persistence Time: 1.65e+003 hr
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