Try beta.chemspider
- 1 of 1 defined stereocentres
Benzyl (4R)-4-(2-chlorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylate
O=C3N/C(=C(/C(=O)OCc1ccccc1)[C@H](c2c(Cl)cccc2)C3)C
InChI=1S/C20H18ClNO3/c1-13-19(20(24)25-12-14-7-3-2-4-8-14)16(11-18(23)22-13)15-9-5-6-10-17(15)21/h2-10,16H,11-12H2,1H3,(H,22,23)/t16-/m0/s1
DDJCZEHPMVHGJP-INIZCTEOSA-N
CSID:5344513, http://www.chemspider.com/Chemical-Structure.5344513.html (accessed 09:38, Aug 1, 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.23 (Adapted Stein & Brown method) Melting Pt (deg C): 220.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.14E-011 (Modified Grain method) Subcooled liquid VP: 1E-008 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): 1.839 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.9203 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.37E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.072E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: -10.861 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.951 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9628 Biowin2 (Non-Linear Model) : 0.9939 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2394 (months ) Biowin4 (Primary Survey Model) : 3.5398 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1588 Biowin6 (MITI Non-Linear Model): 0.0408 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8912 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): 1.33E-006 Pa (1E-008 mm Hg) Log Koa (Koawin est ): 14.951 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.25 Octanol/air (Koa) model: 219 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.1537 E-12 cm3/molecule-sec Half-Life = 0.237 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.843 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.178E+004 Log Koc: 4.791 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.545E-003 L/mol-sec Kb Half-Life at pH 8: 3.356 years Kb Half-Life at pH 7: 33.558 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.449 (BCF = 281) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 3.37E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.277E+009 hours (1.365E+008 days) Half-Life from Model Lake : 3.575E+010 hours (1.49E+009 days) Removal In Wastewater Treatment: Total removal: 34.34 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.98 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 0.000201 2.25 1000 Water 8.39 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 3.13 1.3e+004 0 Persistence Time: 2.94e+003 hr
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