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2-(Isobutylamino)-2-oxoethyl 2-chloro-5-(methylsulfanyl)benzoate
CC(C)CNC(=O)COC(=O)c1cc(ccc1Cl)SC
InChI=1S/C14H18ClNO3S/c1-9(2)7-16-13(17)8-19-14(18)11-6-10(20-3)4-5-12(11)15/h4-6,9H,7-8H2,1-3H3,(H,16,17)
YCCOZZUKKJNRDP-UHFFFAOYSA-N
CSID:1800890, http://www.chemspider.com/Chemical-Structure.1800890.html (accessed 22:33, 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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.69 (Adapted Stein & Brown method) Melting Pt (deg C): 183.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-008 (Modified Grain method) Subcooled liquid VP: 5.94E-007 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): 11.34 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 172.49 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.14E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.764E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -9.771 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.211 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7991 Biowin2 (Non-Linear Model) : 0.9637 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3807 (weeks-months) Biowin4 (Primary Survey Model) : 3.6611 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3232 Biowin6 (MITI Non-Linear Model): 0.0911 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6011 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): 7.92E-005 Pa (5.94E-007 mm Hg) Log Koa (Koawin est ): 13.211 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0379 Octanol/air (Koa) model: 3.99 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.578 Mackay model : 0.752 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.9420 E-12 cm3/molecule-sec Half-Life = 0.671 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.051 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.665 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2487 Log Koc: 3.396 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.826E-001 L/mol-sec Kb Half-Life at pH 8: 43.922 days Kb Half-Life at pH 7: 1.203 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.952 (BCF = 89.61) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 4.14E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.513E+008 hours (1.047E+007 days) Half-Life from Model Lake : 2.742E+009 hours (1.142E+008 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 8.78e-005 16.1 1000 Water 11.7 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.736 8.1e+003 0 Persistence Time: 1.83e+003 hr
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