Try beta.chemspider
- 2 of 2 defined stereocentres
(2R,3R)-3,5-Dihydroxy-7-methoxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-4H-chromen-4-one
O=C2c3c(O[C@H](c1cc(O)c(O)c(O)c1)[C@H]2O)cc(OC)cc3O
InChI=1S/C16H14O8/c1-23-7-4-8(17)12-11(5-7)24-16(15(22)14(12)21)6-2-9(18)13(20)10(19)3-6/h2-5,15-20,22H,1H3/t15-,16+/m0/s1
OEYMPTGVGRACKD-JKSUJKDBSA-N
CSID:9029437, http://www.chemspider.com/Chemical-Structure.9029437.html (accessed 13:06, Jun 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) = 1.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.30 (Adapted Stein & Brown method) Melting Pt (deg C): 238.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-014 (Modified Grain method) Subcooled liquid VP: 3.69E-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): 1.096e+004 log Kow used: 1.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 54269 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.81E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.344E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.10 (KowWin est) Log Kaw used: -20.940 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.040 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4810 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7072 (weeks-months) Biowin4 (Primary Survey Model) : 3.7857 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6799 Biowin6 (MITI Non-Linear Model): 0.4862 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8671 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): 4.92E-010 Pa (3.69E-012 mm Hg) Log Koa (Koawin est ): 22.040 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.1E+003 Octanol/air (Koa) model: 2.69E+009 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 = 253.9460 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.505 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 : 392.5 Log Koc: 2.594 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 = -0.695 (BCF = 0.2017) log Kow used: 1.10 (estimated) Volatilization from Water: Henry LC: 2.81E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.809E+019 hours (1.587E+018 days) Half-Life from Model Lake : 4.156E+020 hours (1.732E+019 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 1.36e-010 1.01 1000 Water 39.4 900 1000 Soil 60.5 1.8e+003 1000 Sediment 0.0852 8.1e+003 0 Persistence Time: 1.07e+003 hr
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