Try beta.chemspider
1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydro-2-naphthalenyl)-4-methyl-3-penten-1-yl 3-acetoxy-3-methylbutanoate
CC(=CCC(C1=CC(=O)c2c(ccc(c2C1=O)O)O)OC(=O)CC(C)(C)OC(=O)C)C
InChI=1S/C23H26O8/c1-12(2)6-9-18(30-19(28)11-23(4,5)31-13(3)24)14-10-17(27)20-15(25)7-8-16(26)21(20)22(14)29/h6-8,10,18,25-26H,9,11H2,1-5H3
BQSAGDWOHVQNFB-UHFFFAOYSA-N
CSID:4479018, http://www.chemspider.com/Chemical-Structure.4479018.html (accessed 23:02, Jul 6, 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) = 5.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.21 (Adapted Stein & Brown method) Melting Pt (deg C): 232.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-013 (Modified Grain method) Subcooled liquid VP: 3.06E-011 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): 0.1608 log Kow used: 5.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 59.549 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.01E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.270E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.47 (KowWin est) Log Kaw used: -12.910 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.380 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9523 Biowin2 (Non-Linear Model) : 0.9858 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3840 (weeks-months) Biowin4 (Primary Survey Model) : 3.5661 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6296 Biowin6 (MITI Non-Linear Model): 0.3074 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6264 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): 4.08E-009 Pa (3.06E-011 mm Hg) Log Koa (Koawin est ): 18.380 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 735 Octanol/air (Koa) model: 5.89E+005 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 = 112.6126 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.140 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 44.137501 E-17 cm3/molecule-sec Half-Life = 0.026 Days (at 7E11 mol/cm3) Half-Life = 37.389 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 : 1330 Log Koc: 3.124 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.897E-002 L/mol-sec Kb Half-Life at pH 8: 163.799 days Kb Half-Life at pH 7: 4.485 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.671 (BCF = 468.4) log Kow used: 5.47 (estimated) Volatilization from Water: Henry LC: 3.01E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.036E+011 hours (1.682E+010 days) Half-Life from Model Lake : 4.403E+012 hours (1.834E+011 days) Removal In Wastewater Treatment: Total removal: 87.89 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.15 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 0.000639 0.489 1000 Water 5.71 900 1000 Soil 59.8 1.8e+003 1000 Sediment 34.4 8.1e+003 0 Persistence Time: 2.65e+003 hr
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