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Methyl 2-chloro-5-[({[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl}acetyl)amino]benzoate
Cc1cc(c(c(n1)SCC(=O)Nc2ccc(c(c2)C(=O)OC)Cl)C#N)COC
InChI=1S/C19H18ClN3O4S/c1-11-6-12(9-26-2)15(8-21)18(22-11)28-10-17(24)23-13-4-5-16(20)14(7-13)19(25)27-3/h4-7H,9-10H2,1-3H3,(H,23,24)
ZUBUAITWMDFHMU-UHFFFAOYSA-N
CSID:1020268, http://www.chemspider.com/Chemical-Structure.1020268.html (accessed 08:36, Apr 26, 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) = 2.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 590.51 (Adapted Stein & Brown method) Melting Pt (deg C): 254.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.06E-013 (Modified Grain method) Subcooled liquid VP: 1.3E-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): 4.356 log Kow used: 2.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 255.36 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.41E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.149E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.88 (KowWin est) Log Kaw used: -16.744 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.624 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6093 Biowin2 (Non-Linear Model) : 0.8760 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7706 (months ) Biowin4 (Primary Survey Model) : 3.3488 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0480 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4724 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): 1.73E-008 Pa (1.3E-010 mm Hg) Log Koa (Koawin est ): 19.624 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 173 Octanol/air (Koa) model: 1.03E+007 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 = 15.8786 E-12 cm3/molecule-sec Half-Life = 0.674 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.083 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 : 721.4 Log Koc: 2.858 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.104E-001 L/mol-sec Kb Half-Life at pH 8: 72.691 days Kb Half-Life at pH 7: 1.990 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.516 (BCF = 32.84) log Kow used: 2.88 (estimated) Volatilization from Water: Henry LC: 4.41E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.72E+015 hours (1.134E+014 days) Half-Life from Model Lake : 2.968E+016 hours (1.237E+015 days) Removal In Wastewater Treatment: Total removal: 4.79 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.67 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 2.71e-008 16.2 1000 Water 11.4 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 0.215 1.3e+004 0 Persistence Time: 2.62e+003 hr
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