Try beta.chemspider
- 2 of 4 defined stereocentres
2-(3,4-Dimethoxyphenyl)-2-oxoethyl (5R,7S)-3-chloro-1-adamantanecarboxylate
O=C(c1ccc(OC)c(OC)c1)COC(=O)C24C[C@@H]3C[C@@H](CC(Cl)(C2)C3)C4
InChI=1S/C21H25ClO5/c1-25-17-4-3-15(6-18(17)26-2)16(23)11-27-19(24)20-7-13-5-14(8-20)10-21(22,9-13)12-20/h3-4,6,13-14H,5,7-12H2,1-2H3/t13-,14+,20?,21?
NQWOBLCANDUQAW-ZXPDZVFASA-N
CSID:5768589, http://www.chemspider.com/Chemical-Structure.5768589.html (accessed 00:29, May 17, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.30 (Adapted Stein & Brown method) Melting Pt (deg C): 186.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-008 (Modified Grain method) Subcooled liquid VP: 7.21E-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): 0.9826 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.33464 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.839E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -8.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.178 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5261 Biowin2 (Non-Linear Model) : 0.5631 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7350 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2344 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7497 Biowin6 (MITI Non-Linear Model): 0.3222 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7717 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): 9.61E-005 Pa (7.21E-007 mm Hg) Log Koa (Koawin est ): 12.178 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0312 Octanol/air (Koa) model: 0.37 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.53 Mackay model : 0.714 Octanol/air (Koa) model: 0.967 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.6424 E-12 cm3/molecule-sec Half-Life = 0.309 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.705 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.622 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4159 Log Koc: 3.619 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.892E-001 L/mol-sec Kb Half-Life at pH 8: 42.402 days Kb Half-Life at pH 7: 1.161 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.650 (BCF = 44.64) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 2.24E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.181E+006 hours (2.159E+005 days) Half-Life from Model Lake : 5.652E+007 hours (2.355E+006 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 0.000927 7.41 1000 Water 3.95 4.32e+003 1000 Soil 93.6 8.64e+003 1000 Sediment 2.44 3.89e+004 0 Persistence Time: 8.15e+003 hr
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