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- Double-bond stereo
2-(Diisobutylamino)-2-oxoethyl (2E)-3-[4-(2,3-dihydro-1H-indol-1-ylsulfonyl)phenyl]acrylate
CC(C)CN(CC(C)C)C(=O)COC(=O)/C=C/c1ccc(cc1)S(=O)(=O)N2CCc3c2cccc3
InChI=1S/C27H34N2O5S/c1-20(2)17-28(18-21(3)4)26(30)19-34-27(31)14-11-22-9-12-24(13-10-22)35(32,33)29-16-15-23-7-5-6-8-25(23)29/h5-14,20-21H,15-19H2,1-4H3/b14-11+
BCSPELYPRHQSOD-SDNWHVSQSA-N
CSID:1579608, http://www.chemspider.com/Chemical-Structure.1579608.html (accessed 05:33, May 12, 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) = 5.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 617.28 (Adapted Stein & Brown method) Melting Pt (deg C): 267.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.69E-014 (Modified Grain method) Subcooled liquid VP: 2.6E-011 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): 0.005936 log Kow used: 5.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.013434 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.06E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.289E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.96 (KowWin est) Log Kaw used: -11.684 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.644 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9492 Biowin2 (Non-Linear Model) : 0.9636 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1084 (months ) Biowin4 (Primary Survey Model) : 3.4942 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2103 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2842 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): 3.47E-009 Pa (2.6E-011 mm Hg) Log Koa (Koawin est ): 17.644 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 865 Octanol/air (Koa) model: 1.08E+005 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 = 73.8148 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 76.4748 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.739 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.678 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 1.845E+005 Log Koc: 5.266 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.785E-002 L/mol-sec Kb Half-Life at pH 8: 288.060 days Kb Half-Life at pH 7: 7.887 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.890 (BCF = 7754) log Kow used: 5.96 (estimated) Volatilization from Water: Henry LC: 5.06E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.584E+010 hours (1.077E+009 days) Half-Life from Model Lake : 2.819E+011 hours (1.174E+010 days) Removal In Wastewater Treatment: Total removal: 91.98 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.21 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 0.00673 3.07 1000 Water 2.61 1.44e+003 1000 Soil 48.6 2.88e+003 1000 Sediment 48.7 1.3e+004 0 Persistence Time: 4.82e+003 hr
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