Try beta.chemspider
(4-{2-[({[5-(2-Pyridinylsulfanyl)-1,3-thiazol-2-yl]carbamoyl}amino)methyl]-1H-imidazol-4-yl}phenoxy)acetic acid
c1ccnc(c1)Sc2cnc(s2)NC(=O)NCc3[nH]cc(n3)c4ccc(cc4)OCC(=O)O
InChI=1S/C21H18N6O4S2/c28-18(29)12-31-14-6-4-13(5-7-14)15-9-23-16(26-15)10-24-20(30)27-21-25-11-19(33-21)32-17-3-1-2-8-22-17/h1-9,11H,10,12H2,(H,23,26)(H,28,29)(H2,24,25,27,30)
SSXCWVOQWRUMGN-UHFFFAOYSA-N
CSID:21378486, http://www.chemspider.com/Chemical-Structure.21378486.html (accessed 17:23, May 23, 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) = 2.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 804.68 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.75E-020 (Modified Grain method) Subcooled liquid VP: 2.43E-016 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): 3.067 log Kow used: 2.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 713.24 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Ureas(substituted)-acid Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.833E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (KowWin est) Log Kaw used: -25.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.192 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5679 Biowin2 (Non-Linear Model) : 0.0698 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2251 (months ) Biowin4 (Primary Survey Model) : 3.5955 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3046 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9063 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): 3.24E-014 Pa (2.43E-016 mm Hg) Log Koa (Koawin est ): 28.192 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.26E+007 Octanol/air (Koa) model: 3.82E+015 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 = 118.3519 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.084 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 : 9397 Log Koc: 3.973 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.90 (estimated) Volatilization from Water: Henry LC: 1.25E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.029E+024 hours (4.287E+022 days) Half-Life from Model Lake : 1.122E+025 hours (4.677E+023 days) Removal In Wastewater Treatment: Total removal: 4.92 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.81 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 7.52e-011 2.17 1000 Water 11.2 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 0.223 1.3e+004 0 Persistence Time: 2.63e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight