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Methyl 2-{[(2-chloro-3-pyridinyl)carbonyl]amino}-5-(dimethylcarbamoyl)-4-methyl-3-thiophenecarboxylate
Cc1c(c(sc1C(=O)N(C)C)NC(=O)c2cccnc2Cl)C(=O)OC
InChI=1S/C16H16ClN3O4S/c1-8-10(16(23)24-4)14(25-11(8)15(22)20(2)3)19-13(21)9-6-5-7-18-12(9)17/h5-7H,1-4H3,(H,19,21)
PBVWWEHNUCDXHA-UHFFFAOYSA-N
CSID:865640, http://www.chemspider.com/Chemical-Structure.865640.html (accessed 17:16, May 14, 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) = 1.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.85 (Adapted Stein & Brown method) Melting Pt (deg C): 240.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.79E-012 (Modified Grain method) Subcooled liquid VP: 8.12E-010 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): 461.1 log Kow used: 1.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1856.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.07E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.130E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.09 (KowWin est) Log Kaw used: -13.431 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.521 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8779 Biowin2 (Non-Linear Model) : 0.9815 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8915 (months ) Biowin4 (Primary Survey Model) : 3.6841 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2132 Biowin6 (MITI Non-Linear Model): 0.0143 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7858 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): 1.08E-007 Pa (8.12E-010 mm Hg) Log Koa (Koawin est ): 14.521 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 27.7 Octanol/air (Koa) model: 81.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.7803 E-12 cm3/molecule-sec Half-Life = 0.399 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.793 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 140.9 Log Koc: 2.149 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 = 0.142 (BCF = 1.388) log Kow used: 1.09 (estimated) Volatilization from Water: Henry LC: 9.07E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.261E+012 hours (5.256E+010 days) Half-Life from Model Lake : 1.376E+013 hours (5.734E+011 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 1.65e-005 9.59 1000 Water 42.1 1.44e+003 1000 Soil 57.9 2.88e+003 1000 Sediment 0.0919 1.3e+004 0 Persistence Time: 1.31e+003 hr
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