Try beta.chemspider
[1,3]Thiazolo[3,2-a]indole-9-carboxylic acid
c1ccc2c(c1)c(c3n2ccs3)C(=O)O
InChI=1S/C11H7NO2S/c13-11(14)9-7-3-1-2-4-8(7)12-5-6-15-10(9)12/h1-6H,(H,13,14)
KBSNNUAQCDKOLL-UHFFFAOYSA-N
CSID:13783783, http://www.chemspider.com/Chemical-Structure.13783783.html (accessed 23:07, Jul 6, 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) = 3.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.11 (Adapted Stein & Brown method) Melting Pt (deg C): 164.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.01E-007 (Modified Grain method) Subcooled liquid VP: 8.26E-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): 3.075 log Kow used: 3.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.62 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 : 5.83E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.798E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.46 (KowWin est) Log Kaw used: -11.623 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.083 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8210 Biowin2 (Non-Linear Model) : 0.9126 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8070 (weeks ) Biowin4 (Primary Survey Model) : 3.5421 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4921 Biowin6 (MITI Non-Linear Model): 0.3589 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5291 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): 0.0011 Pa (8.26E-006 mm Hg) Log Koa (Koawin est ): 15.083 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00272 Octanol/air (Koa) model: 297 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0896 Mackay model : 0.179 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.2970 E-12 cm3/molecule-sec Half-Life = 3.244 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 38.930 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.134 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 558.8 Log Koc: 2.747 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: 3.46 (estimated) Volatilization from Water: Henry LC: 5.83E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.48E+010 hours (6.167E+008 days) Half-Life from Model Lake : 1.615E+011 hours (6.728E+009 days) Removal In Wastewater Treatment: Total removal: 12.15 percent Total biodegradation: 0.18 percent Total sludge adsorption: 11.98 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 1.14e-006 77.9 1000 Water 16.2 360 1000 Soil 83.2 720 1000 Sediment 0.662 3.24e+003 0 Persistence Time: 784 hr
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