Try beta.chemspider
2-[(4-Bromophenyl)amino]-5-(2-hydroxybenzylidene)-1,3-thiazol-4(5H)-one
c1ccc(c(c1)C=C2C(=O)N=C(S2)Nc3ccc(cc3)Br)O
InChI=1S/C16H11BrN2O2S/c17-11-5-7-12(8-6-11)18-16-19-15(21)14(22-16)9-10-3-1-2-4-13(10)20/h1-9,20H,(H,18,19,21)
HQWIASVEBSKYDU-UHFFFAOYSA-N
CSID:3318435, http://www.chemspider.com/Chemical-Structure.3318435.html (accessed 06:53, Jul 9, 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) = 3.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.68 (Adapted Stein & Brown method) Melting Pt (deg C): 220.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.37E-012 (Modified Grain method) Subcooled liquid VP: 1.16E-009 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): 13.44 log Kow used: 3.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 49.357 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.72E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.442E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.62 (KowWin est) Log Kaw used: -15.715 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.335 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3406 Biowin2 (Non-Linear Model) : 0.0067 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1554 (months ) Biowin4 (Primary Survey Model) : 3.0842 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2590 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1980 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): 1.55E-007 Pa (1.16E-009 mm Hg) Log Koa (Koawin est ): 19.335 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.4 Octanol/air (Koa) model: 5.31E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.8143 E-12 cm3/molecule-sec Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.693 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.323E+005 Log Koc: 5.366 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 = 2.086 (BCF = 121.9) log Kow used: 3.62 (estimated) Volatilization from Water: Henry LC: 4.72E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.403E+014 hours (1.001E+013 days) Half-Life from Model Lake : 2.621E+015 hours (1.092E+014 days) Removal In Wastewater Treatment: Total removal: 16.06 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.85 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 2.51e-008 2.69 1000 Water 9 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 1.05 1.3e+004 0 Persistence Time: 2.85e+003 hr
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