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- Double-bond stereo
2-Methyl-2-propanyl 4-[(1Z)-3-acetoxy-1-propen-1-yl]-4-({[(4-methylphenyl)sulfonyl]carbamoyl}oxy)-1-piperidinecarboxylate
O=S(=O)(c1ccc(cc1)C)NC(=O)OC2(\C=C/COC(=O)C)CCN(C(=O)OC(C)(C)C)CC2
InChI=1S/C23H32N2O8S/c1-17-7-9-19(10-8-17)34(29,30)24-20(27)32-23(11-6-16-31-18(2)26)12-14-25(15-13-23)21(28)33-22(3,4)5/h6-11H,12-16H2,1-5H3,(H,24,27)/b11-6-
WEJZORDSMUKHAL-WDZFZDKYSA-N
CSID:9652317, http://www.chemspider.com/Chemical-Structure.9652317.html (accessed 23:59, Jul 6, 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) = 4.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.99 (Adapted Stein & Brown method) Melting Pt (deg C): 237.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.79E-012 (Modified Grain method) Subcooled liquid VP: 1.15E-009 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): 0.118 log Kow used: 4.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.30541 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.59E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.206E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.46 (KowWin est) Log Kaw used: -10.975 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.435 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4517 Biowin2 (Non-Linear Model) : 0.1391 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6962 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1785 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1130 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3334 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): 1.53E-007 Pa (1.15E-009 mm Hg) Log Koa (Koawin est ): 15.435 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.6 Octanol/air (Koa) model: 668 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.1211 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 92.7211 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.508 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.384 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.957E+004 Log Koc: 4.471 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.210E+002 L/mol-sec Kb Half-Life at pH 8: 16.023 minutes Kb Half-Life at pH 7: 2.670 hours Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.731 (BCF = 537.9) log Kow used: 4.46 (estimated) Volatilization from Water: Henry LC: 2.59E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.037E+009 hours (2.099E+008 days) Half-Life from Model Lake : 5.495E+010 hours (2.29E+009 days) Removal In Wastewater Treatment: Total removal: 53.91 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.40 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 0.000495 2.84 1000 Water 3.66 4.32e+003 1000 Soil 91.3 8.64e+003 1000 Sediment 5.05 3.89e+004 0 Persistence Time: 8.42e+003 hr
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