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Ethyl 5-carbamoyl-2-({[(2,4-difluorophenyl)sulfanyl]acetyl}amino)-4-methyl-3-thiophenecarboxylate
O=C(Nc1sc(c(c1C(=O)OCC)C)C(=O)N)CSc2ccc(F)cc2F
InChI=1S/C17H16F2N2O4S2/c1-3-25-17(24)13-8(2)14(15(20)23)27-16(13)21-12(22)7-26-11-5-4-9(18)6-10(11)19/h4-6H,3,7H2,1-2H3,(H2,20,23)(H,21,22)
PVWGSTDEKSHFTL-UHFFFAOYSA-N
CSID:7336834, http://www.chemspider.com/Chemical-Structure.7336834.html (accessed 01:54, Jul 9, 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) = 2.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.75 (Adapted Stein & Brown method) Melting Pt (deg C): 262.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-013 (Modified Grain method) Subcooled liquid VP: 4.63E-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): 12.3 log Kow used: 2.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 71.475 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.99E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.098E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.70 (KowWin est) Log Kaw used: -14.611 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.311 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4206 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4264 (recalcitrant) Biowin4 (Primary Survey Model) : 3.8480 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2763 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8135 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): 6.17E-009 Pa (4.63E-011 mm Hg) Log Koa (Koawin est ): 17.311 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 486 Octanol/air (Koa) model: 5.02E+004 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 = 21.2772 E-12 cm3/molecule-sec Half-Life = 0.503 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.032 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 : 1995 Log Koc: 3.300 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 = 1.380 (BCF = 23.96) log Kow used: 2.70 (estimated) Volatilization from Water: Henry LC: 5.99E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.99E+013 hours (8.291E+011 days) Half-Life from Model Lake : 2.171E+014 hours (9.045E+012 days) Removal In Wastewater Treatment: Total removal: 3.81 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.70 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 5.18e-006 12.1 1000 Water 9.5 4.32e+003 1000 Soil 90.4 8.64e+003 1000 Sediment 0.131 3.89e+004 0 Persistence Time: 5.47e+003 hr
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