Try beta.chemspider
- Double-bond stereo
Ethyl 2-{[(2E)-3-(4-nitrophenyl)-2-propenoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CCOC(=O)c1c2c(sc1NC(=O)/C=C/c3ccc(cc3)[N+](=O)[O-])CCCC2
InChI=1S/C20H20N2O5S/c1-2-27-20(24)18-15-5-3-4-6-16(15)28-19(18)21-17(23)12-9-13-7-10-14(11-8-13)22(25)26/h7-12H,2-6H2,1H3,(H,21,23)/b12-9+
BDSCVESRHATCQE-FMIVXFBMSA-N
CSID:944031, http://www.chemspider.com/Chemical-Structure.944031.html (accessed 02:39, 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) = 5.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.46 (Adapted Stein & Brown method) Melting Pt (deg C): 250.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.47E-013 (Modified Grain method) Subcooled liquid VP: 2.38E-010 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): 0.06499 log Kow used: 5.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.4215 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 : 2.53E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.867E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.01 (KowWin est) Log Kaw used: -12.985 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.995 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7455 Biowin2 (Non-Linear Model) : 0.9393 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0809 (months ) Biowin4 (Primary Survey Model) : 3.4589 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1733 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8400 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): 3.17E-008 Pa (2.38E-010 mm Hg) Log Koa (Koawin est ): 17.995 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 94.5 Octanol/air (Koa) model: 2.43E+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 = 226.5254 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 229.1854 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.567 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.560 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 : 1.852E+004 Log Koc: 4.268 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 = 3.159 (BCF = 1443) log Kow used: 5.01 (estimated) Volatilization from Water: Henry LC: 2.53E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.631E+011 hours (1.93E+010 days) Half-Life from Model Lake : 5.052E+012 hours (2.105E+011 days) Removal In Wastewater Treatment: Total removal: 78.02 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.34 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 6.17e-005 1.09 1000 Water 6.12 1.44e+003 1000 Soil 74.8 2.88e+003 1000 Sediment 19.1 1.3e+004 0 Persistence Time: 3.51e+003 hr
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