6-[3-(Adamantan-1-yl)-4-methoxyphenyl]-2-naphthoic acid
COc1ccc(cc1C23CC4CC(C2)CC(C4)C3)c5ccc6cc(ccc6c5)C(=O)O
InChI=1S/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30)
LZCDAPDGXCYOEH-UHFFFAOYSA-N
CSID:54244, http://www.chemspider.com/Chemical-Structure.54244.html (accessed 05:10, Jun 2, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 8.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 575.25 (Adapted Stein & Brown method) Melting Pt (deg C): 247.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-012 (Modified Grain method) Subcooled liquid VP: 3.25E-010 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): 0.0001384 log Kow used: 8.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.0436e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.82E-011 atm-m3/mole Group Method: 9.30E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.863E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.51 (KowWin est) Log Kaw used: -8.624 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.134 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6760 Biowin2 (Non-Linear Model) : 0.5245 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1052 (months ) Biowin4 (Primary Survey Model) : 3.1840 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3547 Biowin6 (MITI Non-Linear Model): 0.0437 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5947 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): 4.33E-008 Pa (3.25E-010 mm Hg) Log Koa (Koawin est ): 17.134 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 69.2 Octanol/air (Koa) model: 3.34E+004 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 = 46.7358 E-12 cm3/molecule-sec Half-Life = 0.229 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.746 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.654E+006 Log Koc: 6.219 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 = 1.000 (BCF = 10) log Kow used: 8.51 (estimated) Volatilization from Water: Henry LC: 9.3E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.279E+008 hours (5.328E+006 days) Half-Life from Model Lake : 1.395E+009 hours (5.812E+007 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 0.0281 5.49 1000 Water 1.29 1.44e+003 1000 Soil 35.4 2.88e+003 1000 Sediment 63.3 1.3e+004 0 Persistence Time: 5.29e+003 hr
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