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Methyl 4-{5-[(2-methoxy-2-oxoethyl)sulfanyl]-1H-tetrazol-1-yl}benzoate
COC(=O)CSc1nnnn1c2ccc(cc2)C(=O)OC
InChI=1S/C12H12N4O4S/c1-19-10(17)7-21-12-13-14-15-16(12)9-5-3-8(4-6-9)11(18)20-2/h3-6H,7H2,1-2H3
FPMZKSVQDXCIAY-UHFFFAOYSA-N
CSID:700100, http://www.chemspider.com/Chemical-Structure.700100.html (accessed 19:10, May 17, 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) = 0.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.55 (Adapted Stein & Brown method) Melting Pt (deg C): 157.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-007 (Modified Grain method) Subcooled liquid VP: 4.35E-006 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): 2770 log Kow used: 0.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35787 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.93E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.827E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.70 (KowWin est) Log Kaw used: -13.392 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.092 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9491 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7983 (weeks ) Biowin4 (Primary Survey Model) : 3.8608 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5655 Biowin6 (MITI Non-Linear Model): 0.3696 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6649 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00058 Pa (4.35E-006 mm Hg) Log Koa (Koawin est ): 14.092 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00517 Octanol/air (Koa) model: 30.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.157 Mackay model : 0.293 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.4266 E-12 cm3/molecule-sec Half-Life = 2.416 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.996 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.225 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2531 Log Koc: 3.403 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.718E+000 L/mol-sec Kb Half-Life at pH 8: 4.668 days Kb Half-Life at pH 7: 46.682 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.70 (estimated) Volatilization from Water: Henry LC: 9.93E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.035E+012 hours (4.314E+010 days) Half-Life from Model Lake : 1.129E+013 hours (4.706E+011 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 2.8e-008 58 1000 Water 36.6 360 1000 Soil 63.4 720 1000 Sediment 0.07 3.24e+003 0 Persistence Time: 595 hr
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