Try beta.chemspider
(5-Oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-chlorobenzoate
c1cc(ccc1C(=O)OCc2cc(=O)n3ccsc3n2)Cl
InChI=1S/C14H9ClN2O3S/c15-10-3-1-9(2-4-10)13(19)20-8-11-7-12(18)17-5-6-21-14(17)16-11/h1-7H,8H2
JGHFAKUTBJTIQU-UHFFFAOYSA-N
CSID:1967012, http://www.chemspider.com/Chemical-Structure.1967012.html (accessed 15:33, May 21, 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) = 2.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.20 (Adapted Stein & Brown method) Melting Pt (deg C): 195.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.72E-009 (Modified Grain method) Subcooled liquid VP: 2.31E-007 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): 72.59 log Kow used: 2.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 173.75 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.163E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.47 (KowWin est) Log Kaw used: -12.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.688 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7968 Biowin2 (Non-Linear Model) : 0.9612 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3698 (weeks-months) Biowin4 (Primary Survey Model) : 3.6540 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3353 Biowin6 (MITI Non-Linear Model): 0.0675 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5385 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): 3.08E-005 Pa (2.31E-007 mm Hg) Log Koa (Koawin est ): 14.688 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0974 Octanol/air (Koa) model: 120 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.779 Mackay model : 0.886 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.7268 E-12 cm3/molecule-sec Half-Life = 0.173 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.079 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 Hrs Fraction sorbed to airborne particulates (phi): 0.832 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4383 Log Koc: 3.642 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.457E-001 L/mol-sec Kb Half-Life at pH 8: 23.205 days Kb Half-Life at pH 7: 232.050 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.199 (BCF = 15.81) log Kow used: 2.47 (estimated) Volatilization from Water: Henry LC: 1.48E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.085E+010 hours (2.952E+009 days) Half-Life from Model Lake : 7.729E+011 hours (3.22E+010 days) Removal In Wastewater Treatment: Total removal: 3.01 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.91 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 7.39e-007 3.47 1000 Water 16.3 900 1000 Soil 83.5 1.8e+003 1000 Sediment 0.127 8.1e+003 0 Persistence Time: 1.64e+003 hr
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