Try beta.chemspider
1-[(5-Methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxo-2-butanyl N-benzoylmethioninate
CCC(C(=O)Nc1nnc(s1)C)OC(=O)C(CCSC)NC(=O)c2ccccc2
InChI=1S/C19H24N4O4S2/c1-4-15(17(25)21-19-23-22-12(2)29-19)27-18(26)14(10-11-28-3)20-16(24)13-8-6-5-7-9-13/h5-9,14-15H,4,10-11H2,1-3H3,(H,20,24)(H,21,23,25)
FJXSUUDNDQGLGD-UHFFFAOYSA-N
CSID:3219358, http://www.chemspider.com/Chemical-Structure.3219358.html (accessed 06:43, May 4, 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) = 2.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 679.15 (Adapted Stein & Brown method) Melting Pt (deg C): 296.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.72E-016 (Modified Grain method) Subcooled liquid VP: 6.02E-013 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): 28.42 log Kow used: 2.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 386.09 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.30E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.156E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.11 (KowWin est) Log Kaw used: -16.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.137 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3170 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2134 (months ) Biowin4 (Primary Survey Model) : 3.7941 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1407 Biowin6 (MITI Non-Linear Model): 0.0214 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1714 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): 8.03E-011 Pa (6.02E-013 mm Hg) Log Koa (Koawin est ): 18.137 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.74E+004 Octanol/air (Koa) model: 3.37E+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 = 30.9543 E-12 cm3/molecule-sec Half-Life = 0.346 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.146 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 705.9 Log Koc: 2.849 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.436E-004 L/mol-sec Kb Half-Life at pH 8: 49.510 years Kb Half-Life at pH 7: 495.099 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.927 (BCF = 8.451) log Kow used: 2.11 (estimated) Volatilization from Water: Henry LC: 2.3E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.319E+014 hours (2.216E+013 days) Half-Life from Model Lake : 5.802E+015 hours (2.418E+014 days) Removal In Wastewater Treatment: Total removal: 2.36 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.26 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 5.12e-005 8.29 1000 Water 20.9 1.44e+003 1000 Soil 79 2.88e+003 1000 Sediment 0.0949 1.3e+004 0 Persistence Time: 2e+003 hr
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