Try beta.chemspider
Methyl N-{[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl}phenylalaninate
COC(=O)C(Cc1ccccc1)NC(=O)CSc2nc([nH]n2)N
InChI=1S/C14H17N5O3S/c1-22-12(21)10(7-9-5-3-2-4-6-9)16-11(20)8-23-14-17-13(15)18-19-14/h2-6,10H,7-8H2,1H3,(H,16,20)(H3,15,17,18,19)
IUTUIVVBPNTGRK-UHFFFAOYSA-N
CSID:3130256, http://www.chemspider.com/Chemical-Structure.3130256.html (accessed 08:36, May 9, 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) = 1.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 577.28 (Adapted Stein & Brown method) Melting Pt (deg C): 248.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-012 (Modified Grain method) Subcooled liquid VP: 2.88E-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): 576.4 log Kow used: 1.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8251e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.67E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.192E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.31 (KowWin est) Log Kaw used: -17.962 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.272 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9212 Biowin2 (Non-Linear Model) : 0.9959 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3562 (weeks-months) Biowin4 (Primary Survey Model) : 3.6262 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0116 Biowin6 (MITI Non-Linear Model): 0.0144 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4379 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): 3.84E-008 Pa (2.88E-010 mm Hg) Log Koa (Koawin est ): 19.272 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 78.1 Octanol/air (Koa) model: 4.59E+006 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 = 20.3083 E-12 cm3/molecule-sec Half-Life = 0.527 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.320 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 : 3114 Log Koc: 3.493 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.628E-002 L/mol-sec Kb Half-Life at pH 8: 173.333 days Kb Half-Life at pH 7: 4.746 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.309 (BCF = 2.038) log Kow used: 1.31 (estimated) Volatilization from Water: Henry LC: 2.67E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.016E+016 hours (1.673E+015 days) Half-Life from Model Lake : 4.381E+017 hours (1.825E+016 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 1.67e-009 12.6 1000 Water 36.3 900 1000 Soil 63.6 1.8e+003 1000 Sediment 0.0839 8.1e+003 0 Persistence Time: 1.13e+003 hr
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