6-[3-(Adamantan-1-yl)-4-hydroxyphenyl]-5-chloro-2-naphthoic acid
C1C2CC3CC1CC(C2)(C3)C4=C(C=CC(=C4)C5=C(C6=C(C=C5)C=C(C=C6)C(=O)O)Cl)O
InChI=1S/C27H25ClO3/c28-25-21-5-2-20(26(30)31)10-18(21)1-4-22(25)19-3-6-24(29)23(11-19)27-12-15-7-16(13-27)9-17(8-15)14-27/h1-6,10-11,15-17,29H,7-9,12-14H2,(H,30,31)
COGZYQJUYQQUPC-UHFFFAOYSA-N
CSID:8518261, http://www.chemspider.com/Chemical-Structure.8518261.html (accessed 14:03, Sep 21, 2023)
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) = 8.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 605.13 (Adapted Stein & Brown method) Melting Pt (deg C): 261.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-014 (Modified Grain method) Subcooled liquid VP: 4.15E-012 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): 0.0003328 log Kow used: 8.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.0778e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.59E-014 atm-m3/mole Group Method: 1.20E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.814E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.59 (KowWin est) Log Kaw used: -11.508 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.098 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4677 Biowin2 (Non-Linear Model) : 0.0280 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9679 (months ) Biowin4 (Primary Survey Model) : 2.9518 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1605 Biowin6 (MITI Non-Linear Model): 0.0076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9193 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): 5.53E-010 Pa (4.15E-012 mm Hg) Log Koa (Koawin est ): 20.098 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.42E+003 Octanol/air (Koa) model: 3.08E+007 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 = 48.6032 E-12 cm3/molecule-sec Half-Life = 0.220 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.641 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 6.353E+006 Log Koc: 6.803 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: 8.59 (estimated) Volatilization from Water: Henry LC: 1.2E-015 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.015E+012 hours (4.23E+010 days) Half-Life from Model Lake : 1.107E+013 hours (4.615E+011 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 0.000989 5.28 1000 Water 1.16 1.44e+003 1000 Soil 41.9 2.88e+003 1000 Sediment 57 1.3e+004 0 Persistence Time: 6.21e+003 hr
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