Try beta.chemspider
7,15,23-Trimethyl-3,11,19-trioxatetracyclo[19.3.1.1~5,9~.1~13,17~]heptacosa-1(25),5(27),6,8,13(26),14,16,21,23-nonaene-25,26,27-triol
Cc1cc2c(c(c1)COCc3cc(cc(c3O)COCc4cc(cc(c4O)COC2)C)C)O
InChI=1S/C27H30O6/c1-16-4-19-10-31-12-21-6-17(2)8-23(26(21)29)14-33-15-24-9-18(3)7-22(27(24)30)13-32-11-20(5-16)25(19)28/h4-9,28-30H,10-15H2,1-3H3
IGDXOMGCEAOPRC-UHFFFAOYSA-N
CSID:350673, http://www.chemspider.com/Chemical-Structure.350673.html (accessed 11:31, Apr 26, 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) = 4.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 619.65 (Adapted Stein & Brown method) Melting Pt (deg C): 268.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.23E-016 (Modified Grain method) Subcooled liquid VP: 1.53E-013 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): 0.02858 log Kow used: 4.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.0723 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.20E-023 atm-m3/mole Group Method: 2.08E-028 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.700E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.90 (KowWin est) Log Kaw used: -20.765 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.665 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0024 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1221 (months ) Biowin4 (Primary Survey Model) : 3.0820 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5916 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4254 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): 2.04E-011 Pa (1.53E-013 mm Hg) Log Koa (Koawin est ): 25.665 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.47E+005 Octanol/air (Koa) model: 1.14E+013 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 = 99.9238 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.284 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 : 1.731E+005 Log Koc: 5.238 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 = 3.072 (BCF = 1181) log Kow used: 4.90 (estimated) Volatilization from Water: Henry LC: 2.08E-028 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.975E+024 hours (2.489E+023 days) Half-Life from Model Lake : 6.518E+025 hours (2.716E+024 days) Removal In Wastewater Treatment: Total removal: 74.28 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.63 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 9.11e-015 2.57 1000 Water 6.53 1.44e+003 1000 Soil 77.5 2.88e+003 1000 Sediment 16 1.3e+004 0 Persistence Time: 3.39e+003 hr
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