Try beta.chemspider
- 5 of 5 defined stereocentres
6-Hydroxy-5,12-dioxo-5,12-dihydrobenzo[h]chromeno[5,4,3-cde]chromen-10-yl 6-deoxy-3-C-methyl-beta-D-galactopyranoside
O=C6Oc3c2c(O[C@@H]1O[C@@H]([C@H](O)[C@@](O)(C)[C@H]1O)C)cccc2c(O)c4c3c5c6cccc5OC4=O
InChI=1S/C25H20O10/c1-9-20(27)25(2,31)21(28)24(32-9)34-13-8-3-5-10-15(13)19-16-14-11(22(29)35-19)6-4-7-12(14)33-23(30)17(16)18(10)26/h3-9,20-21,24,26-28,31H,1-2H3/t9-,20+,21+,24+,25+/m1/s1
TZOOKKQBSLSGTM-NJAKRISCSA-N
CSID:8588310, http://www.chemspider.com/Chemical-Structure.8588310.html (accessed 19:12, Jun 4, 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) = 0.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 746.95 (Adapted Stein & Brown method) Melting Pt (deg C): 327.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.65E-023 (Modified Grain method) Subcooled liquid VP: 7.07E-020 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): 339.5 log Kow used: 0.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16109 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.934E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.53 (KowWin est) Log Kaw used: -16.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.795 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4647 Biowin2 (Non-Linear Model) : 0.2926 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6683 (weeks-months) Biowin4 (Primary Survey Model) : 3.8279 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6181 Biowin6 (MITI Non-Linear Model): 0.0360 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2211 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): 9.43E-018 Pa (7.07E-020 mm Hg) Log Koa (Koawin est ): 16.795 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.18E+011 Octanol/air (Koa) model: 1.53E+004 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 = 450.8044 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.083 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.945001 E-17 cm3/molecule-sec Half-Life = 0.082 Days (at 7E11 mol/cm3) Half-Life = 1.972 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: 0.53 (estimated) Volatilization from Water: Henry LC: 1.33E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.649E+014 hours (4.02E+013 days) Half-Life from Model Lake : 1.053E+016 hours (4.386E+014 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.0337 0.442 1000 Water 51.3 900 1000 Soil 48.6 1.8e+003 1000 Sediment 0.102 8.1e+003 0 Persistence Time: 615 hr
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