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- Double-bond stereo
Ethyl 2-{[(2E)-3-(4-methoxyphenyl)-2-propenoyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CCOC(=O)c1c2c(sc1NC(=O)/C=C/c3ccc(cc3)OC)CCC2
InChI=1S/C20H21NO4S/c1-3-25-20(23)18-15-5-4-6-16(15)26-19(18)21-17(22)12-9-13-7-10-14(24-2)11-8-13/h7-12H,3-6H2,1-2H3,(H,21,22)/b12-9+
DIGBJTPKSMGMFP-FMIVXFBMSA-N
CSID:924025, http://www.chemspider.com/Chemical-Structure.924025.html (accessed 06:57, Jun 17, 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) = 4.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.76 (Adapted Stein & Brown method) Melting Pt (deg C): 229.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-011 (Modified Grain method) Subcooled liquid VP: 3.38E-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): 0.3766 log Kow used: 4.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.97994 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.86E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.803E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.78 (KowWin est) Log Kaw used: -11.932 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.712 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1963 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2565 (weeks-months) Biowin4 (Primary Survey Model) : 3.6863 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2765 Biowin6 (MITI Non-Linear Model): 0.0724 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4074 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): 4.51E-007 Pa (3.38E-009 mm Hg) Log Koa (Koawin est ): 16.712 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.66 Octanol/air (Koa) model: 1.26E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 224.6061 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 227.2661 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.571 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.565 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): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6198 Log Koc: 3.792 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.984 (BCF = 963.6) log Kow used: 4.78 (estimated) Volatilization from Water: Henry LC: 2.86E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.945E+010 hours (1.644E+009 days) Half-Life from Model Lake : 4.304E+011 hours (1.793E+010 days) Removal In Wastewater Treatment: Total removal: 69.53 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.91 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 7.37e-005 1.1 1000 Water 9.11 900 1000 Soil 78 1.8e+003 1000 Sediment 12.8 8.1e+003 0 Persistence Time: 2.1e+003 hr
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