Try beta.chemspider
Ethyl 2-{[2-(4-methyl-1-piperazinyl)-5-nitrobenzoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CCOC(=O)c1c2c(sc1NC(=O)c3cc(ccc3N4CCN(CC4)C)[N+](=O)[O-])CCCC2
InChI=1S/C23H28N4O5S/c1-3-32-23(29)20-16-6-4-5-7-19(16)33-22(20)24-21(28)17-14-15(27(30)31)8-9-18(17)26-12-10-25(2)11-13-26/h8-9,14H,3-7,10-13H2,1-2H3,(H,24,28)
WYYAQACRPFDASG-UHFFFAOYSA-N
CSID:2151597, http://www.chemspider.com/Chemical-Structure.2151597.html (accessed 08:53, May 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) = 5.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 647.35 (Adapted Stein & Brown method) Melting Pt (deg C): 281.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.14E-015 (Modified Grain method) Subcooled liquid VP: 4.21E-012 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): 0.01274 log Kow used: 5.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.4897 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.78E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.997E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.31 (KowWin est) Log Kaw used: -17.398 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.708 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3007 Biowin2 (Non-Linear Model) : 0.0612 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4120 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7789 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4988 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3068 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): 5.61E-010 Pa (4.21E-012 mm Hg) Log Koa (Koawin est ): 22.708 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.34E+003 Octanol/air (Koa) model: 1.25E+010 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 = 192.8733 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.665 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.394E+004 Log Koc: 4.531 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 = 3.389 (BCF = 2449) log Kow used: 5.31 (estimated) Volatilization from Water: Henry LC: 9.78E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.301E+016 hours (5.422E+014 days) Half-Life from Model Lake : 1.42E+017 hours (5.915E+015 days) Removal In Wastewater Treatment: Total removal: 85.36 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.63 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 5.47e-008 1.33 1000 Water 2.33 4.32e+003 1000 Soil 75.7 8.64e+003 1000 Sediment 22 3.89e+004 0 Persistence Time: 1.04e+004 hr
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