Try beta.chemspider
Methyl 2-[({[1-(3,5-dimethoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
Cc1c(sc(n1)NC(=O)CSc2nnnn2c3cc(cc(c3)OC)OC)C(=O)OC
InChI=1S/C17H18N6O5S2/c1-9-14(15(25)28-4)30-16(18-9)19-13(24)8-29-17-20-21-22-23(17)10-5-11(26-2)7-12(6-10)27-3/h5-7H,8H2,1-4H3,(H,18,19,24)
JNNXKDHGQAJYIT-UHFFFAOYSA-N
CSID:2440600, http://www.chemspider.com/Chemical-Structure.2440600.html (accessed 01:53, Apr 24, 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) = 1.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 641.00 (Adapted Stein & Brown method) Melting Pt (deg C): 278.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.84E-015 (Modified Grain method) Subcooled liquid VP: 6.19E-012 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): 36.26 log Kow used: 1.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2272.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.60E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.609E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.89 (KowWin est) Log Kaw used: -23.406 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.296 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2359 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0986 (months ) Biowin4 (Primary Survey Model) : 3.7179 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3495 Biowin6 (MITI Non-Linear Model): 0.0340 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0747 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): 8.25E-010 Pa (6.19E-012 mm Hg) Log Koa (Koawin est ): 25.296 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.63E+003 Octanol/air (Koa) model: 4.85E+012 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 = 207.4767 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.619 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 : 1.318E+004 Log Koc: 4.120 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 = 0.752 (BCF = 5.652) log Kow used: 1.89 (estimated) Volatilization from Water: Henry LC: 9.6E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.294E+022 hours (5.394E+020 days) Half-Life from Model Lake : 1.412E+023 hours (5.884E+021 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.06 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 2.08e-013 1.24 1000 Water 25.6 1.44e+003 1000 Soil 74.3 2.88e+003 1000 Sediment 0.0894 1.3e+004 0 Persistence Time: 1.79e+003 hr
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