Try beta.chemspider
3,5-Dihydroxy-2-(2-methylbutanoyl)-4,6,6-tris(3-methyl-2-buten-1-yl)-2,4-cyclohexadien-1-one
O=C(\C1=C(/O)\C(=C(\O)C(C1=O)(C\C=C(/C)C)C\C=C(/C)C)C\C=C(/C)C)C(C)CC
InChI=1S/C26H38O4/c1-9-19(8)22(27)21-23(28)20(11-10-16(2)3)24(29)26(25(21)30,14-12-17(4)5)15-13-18(6)7/h10,12-13,19,28-29H,9,11,14-15H2,1-8H3
QXPOWGXRDUFAQW-UHFFFAOYSA-N
CSID:8085391, http://www.chemspider.com/Chemical-Structure.8085391.html (accessed 02:03, May 3, 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) = 7.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.74 (Adapted Stein & Brown method) Melting Pt (deg C): 238.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.84E-015 (Modified Grain method) Subcooled liquid VP: 9.85E-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): 0.00115 log Kow used: 7.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00041437 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.296E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.42 (KowWin est) Log Kaw used: -8.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.685 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6974 Biowin2 (Non-Linear Model) : 0.0365 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3458 (weeks-months) Biowin4 (Primary Survey Model) : 3.3106 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2730 Biowin6 (MITI Non-Linear Model): 0.0290 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9354 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): 1.31E-010 Pa (9.85E-013 mm Hg) Log Koa (Koawin est ): 15.685 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.28E+004 Octanol/air (Koa) model: 1.19E+003 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 = 559.6451 E-12 cm3/molecule-sec Half-Life = 0.019 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.761 Min Ozone Reaction: OVERALL Ozone Rate Constant = 138.720001 E-17 cm3/molecule-sec Half-Life = 0.008 Days (at 7E11 mol/cm3) Half-Life = 11.896 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 : 179.7 Log Koc: 2.254 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 = 4.238 (BCF = 1.73e+004) log Kow used: 7.42 (estimated) Volatilization from Water: Henry LC: 1.33E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.963E+006 hours (3.735E+005 days) Half-Life from Model Lake : 9.778E+007 hours (4.074E+006 days) Removal In Wastewater Treatment: Total removal: 93.96 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.18 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 0.00216 0.138 1000 Water 2 900 1000 Soil 28.4 1.8e+003 1000 Sediment 69.6 8.1e+003 0 Persistence Time: 3.07e+003 hr
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