Try beta.chemspider
- Double-bond stereo
(2E)-4-Oxo-4-{[3-(propoxycarbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino}-2-butenoic acid
CCCOC(=O)c1c2c(sc1NC(=O)/C=C/C(=O)O)CCCCC2
InChI=1S/C17H21NO5S/c1-2-10-23-17(22)15-11-6-4-3-5-7-12(11)24-16(15)18-13(19)8-9-14(20)21/h8-9H,2-7,10H2,1H3,(H,18,19)(H,20,21)/b9-8+
PCPFLQJIVSJNKA-CMDGGOBGSA-N
CSID:4669528, http://www.chemspider.com/Chemical-Structure.4669528.html (accessed 00:15, 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) = 4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.33 (Adapted Stein & Brown method) Melting Pt (deg C): 234.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.36E-012 (Modified Grain method) Subcooled liquid VP: 1.71E-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): 0.5368 log Kow used: 4.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 60.219 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Thiophenes-acid Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.063E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (KowWin est) Log Kaw used: -14.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.067 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1466 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7235 (weeks-months) Biowin4 (Primary Survey Model) : 4.0236 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3776 Biowin6 (MITI Non-Linear Model): 0.1472 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1514 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): 2.28E-007 Pa (1.71E-009 mm Hg) Log Koa (Koawin est ): 19.067 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.2 Octanol/air (Koa) model: 2.86E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 217.1200 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 218.0510 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.591 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.589 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 126.7 Log Koc: 2.103 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec Kb Half-Life at pH 8: 250.370 days Kb Half-Life at pH 7: 6.855 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.75 (estimated) Volatilization from Water: Henry LC: 1.18E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.301E+012 hours (3.876E+011 days) Half-Life from Model Lake : 1.015E+014 hours (4.228E+012 days) Removal In Wastewater Treatment: Total removal: 68.23 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.62 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 6.26e-007 1.18 1000 Water 9.22 900 1000 Soil 78.6 1.8e+003 1000 Sediment 12.2 8.1e+003 0 Persistence Time: 2.09e+003 hr
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