Try beta.chemspider
1,3,7,8-Tetrahydroxy-2,4,9-tris(3-methyl-2-buten-1-yl)-11H-dibenzo[b,e][1,4]dioxepin-11-one
O=C2Oc3c(Oc1c(c(O)c(c(O)c12)C\C=C(/C)C)C\C=C(/C)C)cc(O)c(O)c3C\C=C(/C)C
InChI=1S/C28H32O7/c1-14(2)7-10-17-23(30)18(11-8-15(3)4)27-22(25(17)32)28(33)35-26-19(12-9-16(5)6)24(31)20(29)13-21(26)34-27/h7-9,13,29-32H,10-12H2,1-6H3
QNAGATQUKNWGFB-UHFFFAOYSA-N
CSID:8680303, http://www.chemspider.com/Chemical-Structure.8680303.html (accessed 01:50, Jul 2, 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) = 8.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 685.83 (Adapted Stein & Brown method) Melting Pt (deg C): 299.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-018 (Modified Grain method) Subcooled liquid VP: 1.42E-015 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): 1.103e-005 log Kow used: 8.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5908e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.47E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.051E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.67 (KowWin est) Log Kaw used: -15.461 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.131 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4521 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2203 (months ) Biowin4 (Primary Survey Model) : 3.4137 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0595 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3500 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): 1.89E-013 Pa (1.42E-015 mm Hg) Log Koa (Koawin est ): 24.131 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.58E+007 Octanol/air (Koa) model: 3.32E+011 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 = 464.8780 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.566 Min Ozone Reaction: OVERALL Ozone Rate Constant = 129.000000 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.793 Min 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 : 1.105E+008 Log Koc: 8.043 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 = 2.518 (BCF = 329.6) log Kow used: 8.67 (estimated) Volatilization from Water: Henry LC: 8.47E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.515E+014 hours (6.314E+012 days) Half-Life from Model Lake : 1.653E+015 hours (6.888E+013 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00148 0.154 1000 Water 1.38 1.44e+003 1000 Soil 30.4 2.88e+003 1000 Sediment 68.2 1.3e+004 0 Persistence Time: 4.75e+003 hr
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