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Methyl 2-[({[4-methyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-3-thiophenecarboxylate
Cn1c(nnc1SCC(=O)Nc2c(ccs2)C(=O)OC)c3cccs3
InChI=1S/C15H14N4O3S3/c1-19-12(10-4-3-6-23-10)17-18-15(19)25-8-11(20)16-13-9(5-7-24-13)14(21)22-2/h3-7H,8H2,1-2H3,(H,16,20)
JPDHDMHAXJAIHB-UHFFFAOYSA-N
CSID:3665284, http://www.chemspider.com/Chemical-Structure.3665284.html (accessed 02:09, Jul 8, 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) = 2.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.58 (Adapted Stein & Brown method) Melting Pt (deg C): 257.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.8E-013 (Modified Grain method) Subcooled liquid VP: 9.62E-011 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): 27.6 log Kow used: 2.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 423.08 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.266E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.43 (KowWin est) Log Kaw used: -15.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.754 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9441 Biowin2 (Non-Linear Model) : 0.9849 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4134 (weeks-months) Biowin4 (Primary Survey Model) : 3.7130 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1002 Biowin6 (MITI Non-Linear Model): 0.0114 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1702 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): 1.28E-008 Pa (9.62E-011 mm Hg) Log Koa (Koawin est ): 17.754 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 234 Octanol/air (Koa) model: 1.39E+005 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 = 24.0751 E-12 cm3/molecule-sec Half-Life = 0.444 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.331 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 : 1.44E+004 Log Koc: 4.158 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 = 1.175 (BCF = 14.96) log Kow used: 2.43 (estimated) Volatilization from Water: Henry LC: 1.16E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.002E+014 hours (4.177E+012 days) Half-Life from Model Lake : 1.094E+015 hours (4.557E+013 days) Removal In Wastewater Treatment: Total removal: 2.91 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.81 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 1.58e-006 10.7 1000 Water 16.8 900 1000 Soil 83.1 1.8e+003 1000 Sediment 0.121 8.1e+003 0 Persistence Time: 1.62e+003 hr
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