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Ethyl 2-[(4-fluorobenzoyl)amino]-4-isobutyl-3-thiophenecarboxylate
CCOC(=O)c1c(csc1NC(=O)c2ccc(cc2)F)CC(C)C
InChI=1S/C18H20FNO3S/c1-4-23-18(22)15-13(9-11(2)3)10-24-17(15)20-16(21)12-5-7-14(19)8-6-12/h5-8,10-11H,4,9H2,1-3H3,(H,20,21)
KRHHKSKIFCXGFD-UHFFFAOYSA-N
CSID:704297, http://www.chemspider.com/Chemical-Structure.704297.html (accessed 14:18, 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) = 4.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.93 (Adapted Stein & Brown method) Melting Pt (deg C): 204.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.98E-010 (Modified Grain method) Subcooled liquid VP: 7.83E-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): 0.3394 log Kow used: 4.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.78798 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.352E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.99 (KowWin est) Log Kaw used: -9.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.145 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2102 Biowin2 (Non-Linear Model) : 0.0058 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0312 (months ) Biowin4 (Primary Survey Model) : 3.7229 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1457 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5375 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): 1.04E-005 Pa (7.83E-008 mm Hg) Log Koa (Koawin est ): 14.145 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.287 Octanol/air (Koa) model: 34.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.912 Mackay model : 0.958 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.7623 E-12 cm3/molecule-sec Half-Life = 0.909 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.912 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2562 Log Koc: 3.409 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 = 3.145 (BCF = 1397) log Kow used: 4.99 (estimated) Volatilization from Water: Henry LC: 1.71E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.4E+007 hours (2.667E+006 days) Half-Life from Model Lake : 6.982E+008 hours (2.909E+007 days) Removal In Wastewater Treatment: Total removal: 77.38 percent Total biodegradation: 0.68 percent Total sludge adsorption: 76.71 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 0.00108 21.8 1000 Water 6.2 1.44e+003 1000 Soil 75.3 2.88e+003 1000 Sediment 18.5 1.3e+004 0 Persistence Time: 3.48e+003 hr
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