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Methyl 2-({[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]acetyl}amino)benzoate
COC(=O)c1ccccc1NC(=O)CSc2nnnn2c3ccccc3
InChI=1S/C17H15N5O3S/c1-25-16(24)13-9-5-6-10-14(13)18-15(23)11-26-17-19-20-21-22(17)12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,18,23)
DBIJIZDXKXLXDU-UHFFFAOYSA-N
CSID:1731682, http://www.chemspider.com/Chemical-Structure.1731682.html (accessed 00:56, 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) = 2.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.94 (Adapted Stein & Brown method) Melting Pt (deg C): 245.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-012 (Modified Grain method) Subcooled liquid VP: 4.2E-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): 60.38 log Kow used: 2.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1551.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.50E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.360E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.22 (KowWin est) Log Kaw used: -17.844 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.064 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0841 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4909 (weeks-months) Biowin4 (Primary Survey Model) : 3.7541 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2073 Biowin6 (MITI Non-Linear Model): 0.0364 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2542 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): 5.6E-008 Pa (4.2E-010 mm Hg) Log Koa (Koawin est ): 20.064 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 53.6 Octanol/air (Koa) model: 2.84E+007 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 = 13.7027 E-12 cm3/molecule-sec Half-Life = 0.781 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.367 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 : 2.962E+004 Log Koc: 4.472 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 = 1.007 (BCF = 10.17) log Kow used: 2.22 (estimated) Volatilization from Water: Henry LC: 3.5E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.215E+016 hours (1.34E+015 days) Half-Life from Model Lake : 3.507E+017 hours (1.461E+016 days) Removal In Wastewater Treatment: Total removal: 2.51 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.41 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 1.09e-009 18.7 1000 Water 19.4 900 1000 Soil 80.5 1.8e+003 1000 Sediment 0.1 8.1e+003 0 Persistence Time: 1.53e+003 hr
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