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Ethyl 2-(2-furoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CCOC(=O)c1c2c(sc1NC(=O)c3ccco3)CCCC2
InChI=1S/C16H17NO4S/c1-2-20-16(19)13-10-6-3-4-8-12(10)22-15(13)17-14(18)11-7-5-9-21-11/h5,7,9H,2-4,6,8H2,1H3,(H,17,18)
QZLXLJOCFGSAEV-UHFFFAOYSA-N
CSID:629805, http://www.chemspider.com/Chemical-Structure.629805.html (accessed 13:51, Jun 16, 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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.85 (Adapted Stein & Brown method) Melting Pt (deg C): 202.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-009 (Modified Grain method) Subcooled liquid VP: 9.92E-008 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): 4.136 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.736 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.36E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.351E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -9.659 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.589 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0892 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4297 (weeks-months) Biowin4 (Primary Survey Model) : 3.6843 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2349 Biowin6 (MITI Non-Linear Model): 0.0887 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3834 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): 1.32E-005 Pa (9.92E-008 mm Hg) Log Koa (Koawin est ): 13.589 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.227 Octanol/air (Koa) model: 9.53 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.891 Mackay model : 0.948 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.0948 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.245 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1067 Log Koc: 3.028 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 = 2.328 (BCF = 212.9) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 5.36E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.952E+008 hours (8.134E+006 days) Half-Life from Model Lake : 2.13E+009 hours (8.873E+007 days) Removal In Wastewater Treatment: Total removal: 26.97 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.68 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 0.000501 2.49 1000 Water 11.1 900 1000 Soil 86.7 1.8e+003 1000 Sediment 2.21 8.1e+003 0 Persistence Time: 1.87e+003 hr
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