Try beta.chemspider
- 2 of 2 defined stereocentres
(2R,3R)-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3-hydroxy-4,5-dimethoxybenzoate
O=C(O[C@@H]2Cc3c(O[C@@H]2c1cc(O)c(O)c(O)c1)cc(O)cc3O)c4cc(O)c(OC)c(OC)c4
InChI=1S/C24H22O11/c1-32-19-6-11(5-17(29)23(19)33-2)24(31)35-20-9-13-14(26)7-12(25)8-18(13)34-22(20)10-3-15(27)21(30)16(28)4-10/h3-8,20,22,25-30H,9H2,1-2H3/t20-,22-/m1/s1
URAFSMDJFKNRSI-IFMALSPDSA-N
CSID:9837834, http://www.chemspider.com/Chemical-Structure.9837834.html (accessed 07:24, May 29, 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) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 698.12 (Adapted Stein & Brown method) Melting Pt (deg C): 305.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.32E-019 (Modified Grain method) Subcooled liquid VP: 5.89E-016 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): 6.996 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0081774 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.48E-035 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.952E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (KowWin est) Log Kaw used: -32.847 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 35.977 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.8354 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3535 (weeks-months) Biowin4 (Primary Survey Model) : 3.7759 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5769 Biowin6 (MITI Non-Linear Model): 0.1971 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2453 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): 7.85E-014 Pa (5.89E-016 mm Hg) Log Koa (Koawin est ): 35.977 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.82E+007 Octanol/air (Koa) model: 2.33E+023 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 = 222.8999 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.576 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 : 7.34E+006 Log Koc: 6.866 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.082E-003 L/mol-sec Kb Half-Life at pH 8: 7.127 years Kb Half-Life at pH 7: 71.268 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.714 (BCF = 51.72) log Kow used: 3.13 (estimated) Volatilization from Water: Henry LC: 3.48E-035 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.711E+031 hours (1.546E+030 days) Half-Life from Model Lake : 4.048E+032 hours (1.687E+031 days) Removal In Wastewater Treatment: Total removal: 6.96 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.83 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 9.32e-019 1.15 1000 Water 12.4 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.379 8.1e+003 0 Persistence Time: 1.8e+003 hr
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