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- Double-bond stereo
2-({[(2E)-2-Butenoyloxy]acetyl}amino)-3-(ethoxycarbonyl)-5,5,7,7-tetramethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium
O=C(OCC(=O)Nc1sc2c(c1C(=O)OCC)CC([NH2+]C2(C)C)(C)C)/C=C/C
InChI=1S/C20H28N2O5S/c1-7-9-14(24)27-11-13(23)21-17-15(18(25)26-8-2)12-10-19(3,4)22-20(5,6)16(12)28-17/h7,9,22H,8,10-11H2,1-6H3,(H,21,23)/p+1/b9-7+
VDHJLDJKYCQASJ-VQHVLOKHSA-O
CSID:5754478, http://www.chemspider.com/Chemical-Structure.5754478.html (accessed 02:17, May 18, 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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.07 (Adapted Stein & Brown method) Melting Pt (deg C): 224.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.32E-011 (Modified Grain method) Subcooled liquid VP: 5.97E-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): 10.72 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24344 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.12E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.166E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -12.062 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.872 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8975 Biowin2 (Non-Linear Model) : 0.9967 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1228 (months ) Biowin4 (Primary Survey Model) : 3.6581 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6128 Biowin6 (MITI Non-Linear Model): 0.1536 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5718 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): 7.96E-007 Pa (5.97E-009 mm Hg) Log Koa (Koawin est ): 14.872 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.77 Octanol/air (Koa) model: 183 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 207.8114 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 210.4714 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.618 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.610 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.881250 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.450000 E-17 cm3/molecule-sec [Trans-] Half-Life = 14.620 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 11.226 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3619 Log Koc: 3.559 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.367E-002 L/mol-sec Kb Half-Life at pH 8: 338.890 days Kb Half-Life at pH 7: 9.278 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.467 (BCF = 29.28) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 2.12E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.582E+010 hours (2.326E+009 days) Half-Life from Model Lake : 6.089E+011 hours (2.537E+010 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 2.47e-005 1.14 1000 Water 11.8 1.44e+003 1000 Soil 88 2.88e+003 1000 Sediment 0.191 1.3e+004 0 Persistence Time: 2.58e+003 hr
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