Try beta.chemspider
Adamantan-1-ylacetic acid
C1C2CC3CC1CC(C2)(C3)CC(=O)O
InChI=1S/C12H18O2/c13-11(14)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,13,14)
AOTQGWFNFTVXNQ-UHFFFAOYSA-N
CSID:109836, http://www.chemspider.com/Chemical-Structure.109836.html (accessed 15:03, May 21, 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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 305.75 (Adapted Stein & Brown method) Melting Pt (deg C): 94.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000307 (Modified Grain method) Subcooled liquid VP: 0.00144 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): 89.63 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 108.01 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 : 7.98E-007 atm-m3/mole Group Method: 2.94E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.756E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -4.486 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.126 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5438 Biowin2 (Non-Linear Model) : 0.3036 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9223 (weeks ) Biowin4 (Primary Survey Model) : 3.7996 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5881 Biowin6 (MITI Non-Linear Model): 0.4778 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1129 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.192 Pa (0.00144 mm Hg) Log Koa (Koawin est ): 8.126 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.56E-005 Octanol/air (Koa) model: 3.28E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000564 Mackay model : 0.00125 Octanol/air (Koa) model: 0.00262 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.6902 E-12 cm3/molecule-sec Half-Life = 0.517 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.204 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000906 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 256.4 Log Koc: 2.409 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 = 0.500 (BCF = 3.162) log Kow used: 3.64 (estimated) Volatilization from Water: Henry LC: 2.94E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.776E+004 hours (1157 days) Half-Life from Model Lake : 3.029E+005 hours (1.262E+004 days) Removal In Wastewater Treatment: Total removal: 16.63 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.42 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 0.337 12.4 1000 Water 18.6 360 1000 Soil 79.9 720 1000 Sediment 1.1 3.24e+003 0 Persistence Time: 650 hr
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