Try beta.chemspider
5-Oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylic acid
c1csc2n1c(=O)c(cn2)C(=O)O
InChI=1S/C7H4N2O3S/c10-5-4(6(11)12)3-8-7-9(5)1-2-13-7/h1-3H,(H,11,12)
FDGPDTWORUVKQX-UHFFFAOYSA-N
CSID:666503, http://www.chemspider.com/Chemical-Structure.666503.html (accessed 05:14, Jul 8, 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) = -0.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.41 (Adapted Stein & Brown method) Melting Pt (deg C): 162.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.61E-007 (Modified Grain method) Subcooled liquid VP: 1.2E-005 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): 5026 log Kow used: -0.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7325e+005 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 : 1.26E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.368E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.41 (KowWin est) Log Kaw used: -14.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.878 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9370 Biowin2 (Non-Linear Model) : 0.9723 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0760 (weeks ) Biowin4 (Primary Survey Model) : 4.1557 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4549 Biowin6 (MITI Non-Linear Model): 0.2627 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2344 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): 0.0016 Pa (1.2E-005 mm Hg) Log Koa (Koawin est ): 13.878 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00187 Octanol/air (Koa) model: 18.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0634 Mackay model : 0.13 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.4472 E-12 cm3/molecule-sec Half-Life = 0.221 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.649 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs Fraction sorbed to airborne particulates (phi): 0.0969 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 12.84 Log Koc: 1.108 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: -0.41 (estimated) Volatilization from Water: Henry LC: 1.26E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.508E+012 hours (2.712E+011 days) Half-Life from Model Lake : 7.1E+013 hours (2.958E+012 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 3.21e-009 4.96 1000 Water 38.8 360 1000 Soil 61.1 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 580 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight