Try beta.chemspider
7-Phenyl-7-(2,4,5-trimethyl-3,6-dioxo-1,4-cyclohexadien-1-yl)heptanoic acid
CC1=C(C(=O)C(=C(C1=O)C)C(CCCCCC(=O)O)c2ccccc2)C
InChI=1S/C22H26O4/c1-14-15(2)22(26)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3,(H,23,24)
ZBVKEHDGYSLCCC-UHFFFAOYSA-N
CSID:2355, http://www.chemspider.com/Chemical-Structure.2355.html (accessed 10:19, May 13, 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) = 5.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.05 (Adapted Stein & Brown method) Melting Pt (deg C): 216.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-010 (Modified Grain method) Subcooled liquid VP: 1.62E-008 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): 0.1674 log Kow used: 5.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22137 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Quinone/Hydroquinone-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.82E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.068E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.78 (KowWin est) Log Kaw used: -12.128 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.908 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8479 Biowin2 (Non-Linear Model) : 0.5222 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6827 (weeks-months) Biowin4 (Primary Survey Model) : 3.6138 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3539 Biowin6 (MITI Non-Linear Model): 0.1375 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2100 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): 2.16E-006 Pa (1.62E-008 mm Hg) Log Koa (Koawin est ): 17.908 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.39 Octanol/air (Koa) model: 1.99E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.98 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.4039 E-12 cm3/molecule-sec Half-Life = 0.258 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.100 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 868.5 Log Koc: 2.939 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 = 0.750 (BCF = 5.623) log Kow used: 5.78 (estimated) Volatilization from Water: Henry LC: 1.82E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.056E+010 hours (2.524E+009 days) Half-Life from Model Lake : 6.607E+011 hours (2.753E+010 days) Removal In Wastewater Treatment: Total removal: 90.94 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.18 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 6.31e-006 1.43 1000 Water 4.09 900 1000 Soil 52.8 1.8e+003 1000 Sediment 43.1 8.1e+003 0 Persistence Time: 3.11e+003 hr
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