Try beta.chemspider
- 4 of 4 defined stereocentres
7-Hydroxy-3,8-dimethoxy-5,10-dioxo-5,10-dihydrochromeno[5,4,3-cde]chromen-2-yl beta-D-xylopyranoside
COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)OC)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O
InChI=1S/C21H18O12/c1-28-15-8(22)3-6-11-12-7(20(27)32-17(11)15)4-10(16(29-2)18(12)33-19(6)26)31-21-14(25)13(24)9(23)5-30-21/h3-4,9,13-14,21-25H,5H2,1-2H3/t9-,13+,14-,21+/m1/s1
UDWUZPSSUIWBKB-LAPUEANGSA-N
CSID:8632456, http://www.chemspider.com/Chemical-Structure.8632456.html (accessed 13:54, Jun 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) = -4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 725.69 (Adapted Stein & Brown method) Melting Pt (deg C): 318.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.99E-022 (Modified Grain method) Subcooled liquid VP: 3.96E-019 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): 1e+006 log Kow used: -4.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.70E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.211E-028 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.52 (KowWin est) Log Kaw used: -17.562 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.042 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1213 Biowin2 (Non-Linear Model) : 0.0095 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0630 (weeks ) Biowin4 (Primary Survey Model) : 4.1174 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7572 Biowin6 (MITI Non-Linear Model): 0.0740 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4134 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.28E-017 Pa (3.96E-019 mm Hg) Log Koa (Koawin est ): 13.042 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.68E+010 Octanol/air (Koa) model: 2.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 396.2680 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.434 Min Ozone Reaction: OVERALL Ozone Rate Constant = 25.110001 E-17 cm3/molecule-sec Half-Life = 0.046 Days (at 7E11 mol/cm3) Half-Life = 1.095 Hrs 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 : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: -4.52 (estimated) Volatilization from Water: Henry LC: 6.7E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.879E+016 hours (7.829E+014 days) Half-Life from Model Lake : 2.05E+017 hours (8.541E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.0533 0.407 1000 Water 47 360 1000 Soil 52.9 720 1000 Sediment 0.0859 3.24e+003 0 Persistence Time: 358 hr
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