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Methyl 4-({[(1-allyl-1H-tetrazol-5-yl)sulfanyl]acetyl}amino)benzoate
COC(=O)c1ccc(cc1)NC(=O)CSc2nnnn2CC=C
InChI=1S/C14H15N5O3S/c1-3-8-19-14(16-17-18-19)23-9-12(20)15-11-6-4-10(5-7-11)13(21)22-2/h3-7H,1,8-9H2,2H3,(H,15,20)
UEKRBWKPMXJGBG-UHFFFAOYSA-N
CSID:3726346, http://www.chemspider.com/Chemical-Structure.3726346.html (accessed 12:51, Jun 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) = 1.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.68 (Adapted Stein & Brown method) Melting Pt (deg C): 218.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-010 (Modified Grain method) Subcooled liquid VP: 1.24E-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): 449.4 log Kow used: 1.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9659.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.70E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.025E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.45 (KowWin est) Log Kaw used: -13.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.407 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9732 Biowin2 (Non-Linear Model) : 0.9936 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5485 (weeks-months) Biowin4 (Primary Survey Model) : 3.8012 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3414 Biowin6 (MITI Non-Linear Model): 0.0893 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1898 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): 1.65E-006 Pa (1.24E-008 mm Hg) Log Koa (Koawin est ): 15.407 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.81 Octanol/air (Koa) model: 627 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.5494 E-12 cm3/molecule-sec Half-Life = 0.285 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.418 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4433 Log Koc: 3.647 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 = 0.418 (BCF = 2.615) log Kow used: 1.45 (estimated) Volatilization from Water: Henry LC: 2.7E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.959E+012 hours (1.65E+011 days) Half-Life from Model Lake : 4.319E+013 hours (1.8E+012 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 3.28e-007 5.27 1000 Water 33.8 900 1000 Soil 66.1 1.8e+003 1000 Sediment 0.0833 8.1e+003 0 Persistence Time: 1.17e+003 hr
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