Try beta.chemspider
- 2 of 4 defined stereocentres
(5R,7S)-3-(4-Methylphenyl)-1-adamantanecarboxylic acid
Cc1ccc(cc1)C23C[C@H]4C[C@@H](C2)CC(C4)(C3)C(=O)O
InChI=1S/C18H22O2/c1-12-2-4-15(5-3-12)17-7-13-6-14(8-17)10-18(9-13,11-17)16(19)20/h2-5,13-14H,6-11H2,1H3,(H,19,20)/t13-,14+,17?,18?
UWPMIBVQZDSYNA-MWABVPJASA-N
CSID:666795, http://www.chemspider.com/Chemical-Structure.666795.html (accessed 05:57, Jun 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) = 5.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.95 (Adapted Stein & Brown method) Melting Pt (deg C): 152.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.09E-007 (Modified Grain method) Subcooled liquid VP: 1.63E-005 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): 1.169 log Kow used: 5.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.83286 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 : 5.36E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.462E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.37 (KowWin est) Log Kaw used: -5.659 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.029 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3783 Biowin2 (Non-Linear Model) : 0.0449 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4672 (weeks-months) Biowin4 (Primary Survey Model) : 3.4678 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4418 Biowin6 (MITI Non-Linear Model): 0.1980 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0403 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): 0.00217 Pa (1.63E-005 mm Hg) Log Koa (Koawin est ): 11.029 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00138 Octanol/air (Koa) model: 0.0262 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0475 Mackay model : 0.0994 Octanol/air (Koa) model: 0.677 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.4611 E-12 cm3/molecule-sec Half-Life = 0.476 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.714 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0735 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8523 Log Koc: 3.931 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: 5.37 (estimated) Volatilization from Water: Henry LC: 5.36E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.796E+004 hours (748.4 days) Half-Life from Model Lake : 1.961E+005 hours (8171 days) Removal In Wastewater Treatment: Total removal: 86.41 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.67 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 0.136 11.4 1000 Water 7.28 900 1000 Soil 56.5 1.8e+003 1000 Sediment 36.1 8.1e+003 0 Persistence Time: 2.08e+003 hr
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