Try beta.chemspider
2-[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)carbonyl]benzoic acid
O=C(O)c1ccccc1C(=O)c2ccc3c(c2)C(CCC3(C)C)(C)C
InChI=1S/C22H24O3/c1-21(2)11-12-22(3,4)18-13-14(9-10-17(18)21)19(23)15-7-5-6-8-16(15)20(24)25/h5-10,13H,11-12H2,1-4H3,(H,24,25)
RIMAGTAWNVQRCT-UHFFFAOYSA-N
CSID:8081452, http://www.chemspider.com/Chemical-Structure.8081452.html (accessed 07:11, 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) = 5.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.19 (Adapted Stein & Brown method) Melting Pt (deg C): 195.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.73E-009 (Modified Grain method) Subcooled liquid VP: 2.31E-007 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): 0.0574 log Kow used: 5.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.59858 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.92E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.877E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.99 (KowWin est) Log Kaw used: -7.696 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.686 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4032 Biowin2 (Non-Linear Model) : 0.0375 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0968 (months ) Biowin4 (Primary Survey Model) : 3.0410 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4337 Biowin6 (MITI Non-Linear Model): 0.1199 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1193 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): 3.08E-005 Pa (2.31E-007 mm Hg) Log Koa (Koawin est ): 13.686 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0974 Octanol/air (Koa) model: 11.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.779 Mackay model : 0.886 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 132.0214 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.972 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec Half-Life = 1.163 Days (at 7E11 mol/cm3) Half-Life = 27.923 Hrs Fraction sorbed to airborne particulates (phi): 0.832 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3915 Log Koc: 3.593 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: 5.99 (estimated) Volatilization from Water: Henry LC: 4.92E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.183E+006 hours (9.095E+004 days) Half-Life from Model Lake : 2.381E+007 hours (9.921E+005 days) Removal In Wastewater Treatment: Total removal: 92.11 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.34 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 0.00563 1.82 1000 Water 2.58 1.44e+003 1000 Soil 47.2 2.88e+003 1000 Sediment 50.2 1.3e+004 0 Persistence Time: 4.75e+003 hr
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