Try beta.chemspider
[4-(4-Bromophenyl)-2-(3-pyridinyl)-1,3-thiazol-5-yl]acetic acid
c1cc(cnc1)c2nc(c(s2)CC(=O)O)c3ccc(cc3)Br
InChI=1S/C16H11BrN2O2S/c17-12-5-3-10(4-6-12)15-13(8-14(20)21)22-16(19-15)11-2-1-7-18-9-11/h1-7,9H,8H2,(H,20,21)
HAGYFDNSOBXZMZ-UHFFFAOYSA-N
CSID:1765635, http://www.chemspider.com/Chemical-Structure.1765635.html (accessed 13:06, Jul 3, 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) = 3.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.30 (Adapted Stein & Brown method) Melting Pt (deg C): 223.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.91E-011 (Modified Grain method) Subcooled liquid VP: 6.63E-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): 8.123 log Kow used: 3.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 141.99 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.67E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.984E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.66 (KowWin est) Log Kaw used: -14.403 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.063 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4314 Biowin2 (Non-Linear Model) : 0.0119 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3095 (weeks-months) Biowin4 (Primary Survey Model) : 3.4511 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0797 Biowin6 (MITI Non-Linear Model): 0.0050 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7787 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): 8.84E-007 Pa (6.63E-009 mm Hg) Log Koa (Koawin est ): 18.063 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.39 Octanol/air (Koa) model: 2.84E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.2341 E-12 cm3/molecule-sec Half-Life = 2.526 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 30.314 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.349E+004 Log Koc: 4.525 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: 3.66 (estimated) Volatilization from Water: Henry LC: 9.67E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.173E+013 hours (4.887E+011 days) Half-Life from Model Lake : 1.279E+014 hours (5.331E+012 days) Removal In Wastewater Treatment: Total removal: 17.21 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.00 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 1.41e-007 60.6 1000 Water 11.4 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.2 8.1e+003 0 Persistence Time: 1.85e+003 hr
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