Try beta.chemspider
- 2 of 4 defined stereocentres
2-Methoxy-5-methylbenzyl (5R,7S)-3-chloro-1-adamantanecarboxylate
O=C(OCc1cc(ccc1OC)C)C24C[C@@H]3C[C@@H](CC(Cl)(C2)C3)C4
InChI=1S/C20H25ClO3/c1-13-3-4-17(23-2)16(5-13)11-24-18(22)19-7-14-6-15(8-19)10-20(21,9-14)12-19/h3-5,14-15H,6-12H2,1-2H3/t14-,15+,19?,20?
GDTSQDCAOGZFDQ-JNKARSBBSA-N
CSID:5921526, http://www.chemspider.com/Chemical-Structure.5921526.html (accessed 10:35, Jun 12, 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): 396.97 (Adapted Stein & Brown method) Melting Pt (deg C): 150.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.15E-007 (Modified Grain method) Subcooled liquid VP: 9.85E-006 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): 0.04801 log Kow used: 5.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.018821 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.57E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.924E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.99 (KowWin est) Log Kaw used: -4.836 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.826 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4630 Biowin2 (Non-Linear Model) : 0.4159 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8380 (months ) Biowin4 (Primary Survey Model) : 3.1745 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5036 Biowin6 (MITI Non-Linear Model): 0.1306 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8833 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): 0.00131 Pa (9.85E-006 mm Hg) Log Koa (Koawin est ): 10.826 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00228 Octanol/air (Koa) model: 0.0164 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0762 Mackay model : 0.155 Octanol/air (Koa) model: 0.568 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.4817 E-12 cm3/molecule-sec Half-Life = 0.216 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.594 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.115 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.49E+004 Log Koc: 4.740 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.833E-002 L/mol-sec Kb Half-Life at pH 8: 209.306 days Kb Half-Life at pH 7: 5.730 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.914 (BCF = 8206) log Kow used: 5.99 (estimated) Volatilization from Water: Henry LC: 3.57E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3065 hours (127.7 days) Half-Life from Model Lake : 3.359E+004 hours (1400 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 0.0568 5.19 1000 Water 3.02 1.44e+003 1000 Soil 38.2 2.88e+003 1000 Sediment 58.7 1.3e+004 0 Persistence Time: 3.83e+003 hr
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