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Methyl 4-cyano-5-[(2-fluorobenzoyl)amino]-3-methyl-2-thiophenecarboxylate
Cc1c(c(sc1C(=O)OC)NC(=O)c2ccccc2F)C#N
InChI=1S/C15H11FN2O3S/c1-8-10(7-17)14(22-12(8)15(20)21-2)18-13(19)9-5-3-4-6-11(9)16/h3-6H,1-2H3,(H,18,19)
OEUDUYKFUQFDFJ-UHFFFAOYSA-N
CSID:787177, http://www.chemspider.com/Chemical-Structure.787177.html (accessed 04:47, Jul 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.30 (Adapted Stein & Brown method) Melting Pt (deg C): 207.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.93E-010 (Modified Grain method) Subcooled liquid VP: 5.11E-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): 9.623 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.795 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.32E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.581E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -11.663 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.863 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5320 Biowin2 (Non-Linear Model) : 0.4872 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0175 (months ) Biowin4 (Primary Survey Model) : 3.7026 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3993 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3930 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): 6.81E-006 Pa (5.11E-008 mm Hg) Log Koa (Koawin est ): 14.863 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.44 Octanol/air (Koa) model: 179 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.941 Mackay model : 0.972 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.4854 E-12 cm3/molecule-sec Half-Life = 1.950 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.399 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 155.9 Log Koc: 2.193 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.764 (BCF = 58.12) log Kow used: 3.20 (estimated) Volatilization from Water: Henry LC: 5.32E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.964E+010 hours (8.181E+008 days) Half-Life from Model Lake : 2.142E+011 hours (8.925E+009 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 6.52e-006 46.8 1000 Water 9.93 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.403 1.3e+004 0 Persistence Time: 2.75e+003 hr
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