Try beta.chemspider
Ethyl 2-{[3-(2-{[(4-methylphenyl)sulfonyl]amino}ethyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}propanoate
CCOC(=O)C(C)Sc1ccc2nnc(n2n1)CCNS(=O)(=O)c3ccc(cc3)C
InChI=1S/C19H23N5O4S2/c1-4-28-19(25)14(3)29-18-10-9-16-21-22-17(24(16)23-18)11-12-20-30(26,27)15-7-5-13(2)6-8-15/h5-10,14,20H,4,11-12H2,1-3H3
FSAFOEOMQNTZAU-UHFFFAOYSA-N
CSID:13148252, http://www.chemspider.com/Chemical-Structure.13148252.html (accessed 00:30, Apr 28, 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) = 3.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 590.67 (Adapted Stein & Brown method) Melting Pt (deg C): 254.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.01E-013 (Modified Grain method) Subcooled liquid VP: 1.29E-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): 4.044 log Kow used: 3.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 141.05 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.62E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.865E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.01 (KowWin est) Log Kaw used: -13.830 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.840 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8170 Biowin2 (Non-Linear Model) : 0.8652 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1962 (months ) Biowin4 (Primary Survey Model) : 3.2911 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1975 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3312 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): 1.72E-008 Pa (1.29E-010 mm Hg) Log Koa (Koawin est ): 16.840 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 174 Octanol/air (Koa) model: 1.7E+004 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 = 23.0392 E-12 cm3/molecule-sec Half-Life = 0.464 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.571 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 : 8.456E+004 Log Koc: 4.927 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.371E-002 L/mol-sec Kb Half-Life at pH 8: 183.520 days Kb Half-Life at pH 7: 5.024 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.617 (BCF = 41.36) log Kow used: 3.01 (estimated) Volatilization from Water: Henry LC: 3.62E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.429E+012 hours (1.429E+011 days) Half-Life from Model Lake : 3.741E+013 hours (1.559E+012 days) Removal In Wastewater Treatment: Total removal: 5.78 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.65 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 2.2e-005 11.1 1000 Water 10.7 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 0.273 1.3e+004 0 Persistence Time: 2.68e+003 hr
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