Try beta.chemspider
- 2 of 2 defined stereocentres
Ethyl {[(7S)-7-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-5,6,7,8-tetrahydro-2-naphthalenyl]oxy}acetate
CCOC(=O)COc1ccc2c(c1)C[C@H](CC2)NC[C@@H](c3cccc(c3)Cl)O
InChI=1S/C22H26ClNO4/c1-2-27-22(26)14-28-20-9-7-15-6-8-19(11-17(15)12-20)24-13-21(25)16-4-3-5-18(23)10-16/h3-5,7,9-10,12,19,21,24-25H,2,6,8,11,13-14H2,1H3/t19-,21-/m0/s1
RDJQCOBTKKAQAH-FPOVZHCZSA-N
CSID:2299682, http://www.chemspider.com/Chemical-Structure.2299682.html (accessed 20:31, Apr 24, 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) = 3.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.04 (Adapted Stein & Brown method) Melting Pt (deg C): 213.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-012 (Modified Grain method) Subcooled liquid VP: 1.74E-010 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): 15.16 log Kow used: 3.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.866 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.43E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.065E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.85 (KowWin est) Log Kaw used: -12.742 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.592 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1008 Biowin2 (Non-Linear Model) : 0.9931 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2168 (months ) Biowin4 (Primary Survey Model) : 3.4414 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3673 Biowin6 (MITI Non-Linear Model): 0.0694 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1331 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): 2.32E-008 Pa (1.74E-010 mm Hg) Log Koa (Koawin est ): 16.592 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 129 Octanol/air (Koa) model: 9.59E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 184.9641 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.694 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.277E+004 Log Koc: 4.106 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.205E+000 L/mol-sec Kb Half-Life at pH 8: 1.908 days Kb Half-Life at pH 7: 19.076 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.616 (BCF = 41.26) log Kow used: 3.85 (estimated) Volatilization from Water: Henry LC: 4.43E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.656E+011 hours (1.107E+010 days) Half-Life from Model Lake : 2.898E+012 hours (1.207E+011 days) Removal In Wastewater Treatment: Total removal: 23.72 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.45 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 0.000149 1.39 1000 Water 8.7 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.8 1.3e+004 0 Persistence Time: 2.89e+003 hr
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