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Ethyl 5-benzyl-2-[(4-nitrobenzoyl)amino]-3-thiophenecarboxylate
CCOC(=O)c1cc(sc1NC(=O)c2ccc(cc2)[N+](=O)[O-])Cc3ccccc3
InChI=1S/C21H18N2O5S/c1-2-28-21(25)18-13-17(12-14-6-4-3-5-7-14)29-20(18)22-19(24)15-8-10-16(11-9-15)23(26)27/h3-11,13H,2,12H2,1H3,(H,22,24)
XMMYBHVBOXOSAT-UHFFFAOYSA-N
CSID:1034143, http://www.chemspider.com/Chemical-Structure.1034143.html (accessed 03:59, Jul 15, 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) = 4.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.62 (Adapted Stein & Brown method) Melting Pt (deg C): 257.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.6E-013 (Modified Grain method) Subcooled liquid VP: 9.03E-011 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): 0.06764 log Kow used: 4.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.038357 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.076E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.92 (KowWin est) Log Kaw used: -13.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.007 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8142 Biowin2 (Non-Linear Model) : 0.9785 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1557 (months ) Biowin4 (Primary Survey Model) : 3.5179 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1499 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6855 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): 1.2E-008 Pa (9.03E-011 mm Hg) Log Koa (Koawin est ): 18.007 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 249 Octanol/air (Koa) model: 2.49E+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 = 10.3958 E-12 cm3/molecule-sec Half-Life = 1.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.347 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 : 1.367E+004 Log Koc: 4.136 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 = 3.088 (BCF = 1224) log Kow used: 4.92 (estimated) Volatilization from Water: Henry LC: 2E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.931E+011 hours (2.471E+010 days) Half-Life from Model Lake : 6.47E+012 hours (2.696E+011 days) Removal In Wastewater Treatment: Total removal: 75.01 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.35 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 0.000138 24.7 1000 Water 6.46 1.44e+003 1000 Soil 77 2.88e+003 1000 Sediment 16.5 1.3e+004 0 Persistence Time: 3.41e+003 hr
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