2-({2-[(5-Chloro-2-pyridinyl)amino]ethyl}amino)-1-(1,3-thiazolidin-3-yl)ethanone
O=C(N1CCSC1)CNCCNc2ncc(Cl)cc2
InChI=1S/C12H17ClN4OS/c13-10-1-2-11(16-7-10)15-4-3-14-8-12(18)17-5-6-19-9-17/h1-2,7,14H,3-6,8-9H2,(H,15,16)
WXNBJPUERJLEOC-UHFFFAOYSA-N
CSID:8015038, http://www.chemspider.com/Chemical-Structure.8015038.html (accessed 11:34, Mar 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) = 0.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.36 (Adapted Stein & Brown method) Melting Pt (deg C): 179.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.92E-008 (Modified Grain method) Subcooled liquid VP: 1.59E-006 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): 353.9 log Kow used: 0.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.91E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.384E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.26 (KowWin est) Log Kaw used: -14.796 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.056 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3976 Biowin2 (Non-Linear Model) : 0.0464 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9489 (months ) Biowin4 (Primary Survey Model) : 3.3700 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0242 Biowin6 (MITI Non-Linear Model): 0.0060 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1619 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): 0.000212 Pa (1.59E-006 mm Hg) Log Koa (Koawin est ): 15.056 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0142 Octanol/air (Koa) model: 279 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.338 Mackay model : 0.531 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.8119 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.931 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.435 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2162 Log Koc: 3.335 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: 0.26 (estimated) Volatilization from Water: Henry LC: 3.91E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.597E+013 hours (1.082E+012 days) Half-Life from Model Lake : 2.833E+014 hours (1.18E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 7.51e-010 1.86 1000 Water 48.2 1.44e+003 1000 Soil 51.7 2.88e+003 1000 Sediment 0.0954 1.3e+004 0 Persistence Time: 1.19e+003 hr
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