Try beta.chemspider
- 3 of 5 defined stereocentres
(2S)-1-(2,4-Dimethoxyphenyl)-1-oxo-2-propanyl (5R,7S)-3-chloro-1-adamantanecarboxylate
O=C(c1ccc(OC)cc1OC)[C@@H](OC(=O)C24C[C@@H]3C[C@@H](CC(Cl)(C2)C3)C4)C
InChI=1S/C22H27ClO5/c1-13(19(24)17-5-4-16(26-2)7-18(17)27-3)28-20(25)21-8-14-6-15(9-21)11-22(23,10-14)12-21/h4-5,7,13-15H,6,8-12H2,1-3H3/t13-,14-,15+,21?,22?/m0/s1
ZKSVQXPUQOFNJV-DKVWJXKUSA-N
CSID:7184352, http://www.chemspider.com/Chemical-Structure.7184352.html (accessed 15:34, Jun 16, 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) = 5.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.91 (Adapted Stein & Brown method) Melting Pt (deg C): 188.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-008 (Modified Grain method) Subcooled liquid VP: 5.54E-007 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): 0.1281 log Kow used: 5.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16867 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.97E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.514E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.08 (KowWin est) Log Kaw used: -7.916 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.996 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5194 Biowin2 (Non-Linear Model) : 0.5136 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7040 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2142 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6083 Biowin6 (MITI Non-Linear Model): 0.1600 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0431 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): 7.39E-005 Pa (5.54E-007 mm Hg) Log Koa (Koawin est ): 12.996 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0406 Octanol/air (Koa) model: 2.43 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.595 Mackay model : 0.765 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 219.4234 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.585 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.68 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6877 Log Koc: 3.837 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.205E+000 L/mol-sec Kb Half-Life at pH 8: 2.503 days Kb Half-Life at pH 7: 25.031 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.369 (BCF = 234) log Kow used: 5.08 (estimated) Volatilization from Water: Henry LC: 2.97E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.977E+006 hours (1.657E+005 days) Half-Life from Model Lake : 4.338E+007 hours (1.808E+006 days) Removal In Wastewater Treatment: Total removal: 80.08 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.39 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 0.00111 1.17 1000 Water 2.93 4.32e+003 1000 Soil 80.1 8.64e+003 1000 Sediment 17 3.89e+004 0 Persistence Time: 8.98e+003 hr
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