Try beta.chemspider
(5-Oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-chloro-2-thiophenecarboxylate
Clc1sc(cc1)C(=O)OCC=2\N=C3\S\C=C/N3C(=O)C=2
InChI=1S/C12H7ClN2O3S2/c13-9-2-1-8(20-9)11(17)18-6-7-5-10(16)15-3-4-19-12(15)14-7/h1-5H,6H2
BFLNNGWTOKKPLN-UHFFFAOYSA-N
CSID:5487000, http://www.chemspider.com/Chemical-Structure.5487000.html (accessed 00:26, Jul 7, 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) = 2.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.93 (Adapted Stein & Brown method) Melting Pt (deg C): 198.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.49E-009 (Modified Grain method) Subcooled liquid VP: 1.66E-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): 95.21 log Kow used: 2.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 442.03 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.03E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.124E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.29 (KowWin est) Log Kaw used: -12.484 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.774 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7939 Biowin2 (Non-Linear Model) : 0.9579 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3564 (weeks-months) Biowin4 (Primary Survey Model) : 3.6453 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3009 Biowin6 (MITI Non-Linear Model): 0.0457 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3477 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): 2.21E-005 Pa (1.66E-007 mm Hg) Log Koa (Koawin est ): 14.774 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.136 Octanol/air (Koa) model: 146 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.83 Mackay model : 0.916 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.4506 E-12 cm3/molecule-sec Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.023 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): 0.873 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2376 Log Koc: 3.376 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.083E-001 L/mol-sec Kb Half-Life at pH 8: 74.060 days Kb Half-Life at pH 7: 2.028 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.061 (BCF = 11.5) log Kow used: 2.29 (estimated) Volatilization from Water: Henry LC: 8.03E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.318E+011 hours (5.492E+009 days) Half-Life from Model Lake : 1.438E+012 hours (5.991E+010 days) Removal In Wastewater Treatment: Total removal: 2.62 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.52 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 5.62e-007 3.39 1000 Water 18.4 900 1000 Soil 81.4 1.8e+003 1000 Sediment 0.106 8.1e+003 0 Persistence Time: 1.56e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight