Try beta.chemspider
2,3,4a,8-Tetrahydroxy-12b-[(5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy]-3-methyl-3,4,4a,12b-tetrahydro-1,7,12(2H)-tetraphenetrione
CC1C(CCC(O1)OC23C(=O)C(C(CC2(C=CC4=C3C(=O)c5cccc(c5C4=O)O)O)(C)O)O)O
InChI=1S/C25H26O10/c1-11-14(26)6-7-16(34-11)35-25-18-13(19(28)17-12(20(18)29)4-3-5-15(17)27)8-9-24(25,33)10-23(2,32)21(30)22(25)31/h3-5,8-9,11,14,16,21,26-27,30,32-33H,6-7,10H2,1-2H3
CKZNKYSWWCSICZ-UHFFFAOYSA-N
CSID:4425091, http://www.chemspider.com/Chemical-Structure.4425091.html (accessed 20:07, Jun 27, 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) = 2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 701.63 (Adapted Stein & Brown method) Melting Pt (deg C): 306.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-021 (Modified Grain method) Subcooled liquid VP: 2.75E-018 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): 30.43 log Kow used: 2.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 79890 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Quinone/Hydroquinone Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.039E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.39 (KowWin est) Log Kaw used: -19.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.585 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2768 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7793 (months ) Biowin4 (Primary Survey Model) : 2.8980 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3572 Biowin6 (MITI Non-Linear Model): 0.0075 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3053 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): 3.67E-016 Pa (2.75E-018 mm Hg) Log Koa (Koawin est ): 21.585 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.18E+009 Octanol/air (Koa) model: 9.44E+008 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 = 115.2661 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.114 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.810000 E-17 cm3/molecule-sec Half-Life = 1.415 Days (at 7E11 mol/cm3) Half-Life = 33.956 Hrs 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 : 17.69 Log Koc: 1.248 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 = 0.298 (BCF = 1.985) log Kow used: 2.39 (estimated) Volatilization from Water: Henry LC: 1.56E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.278E+017 hours (3.449E+016 days) Half-Life from Model Lake : 9.03E+018 hours (3.763E+017 days) Removal In Wastewater Treatment: Total removal: 2.82 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.72 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 0.00646 2.09 1000 Water 16.6 1.44e+003 1000 Soil 83.2 2.88e+003 1000 Sediment 0.117 1.3e+004 0 Persistence Time: 2.13e+003 hr
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