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2-Chlorophenyl 4-methyl-1,2,3-thiadiazole-5-carboxylate
Cc1c(snn1)C(=O)Oc2ccccc2Cl
InChI=1S/C10H7ClN2O2S/c1-6-9(16-13-12-6)10(14)15-8-5-3-2-4-7(8)11/h2-5H,1H3
KSHYYYNLYKMCEU-UHFFFAOYSA-N
CSID:12261543, http://www.chemspider.com/Chemical-Structure.12261543.html (accessed 11:23, May 4, 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) = 2.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 381.67 (Adapted Stein & Brown method) Melting Pt (deg C): 147.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-006 (Modified Grain method) Subcooled liquid VP: 2.31E-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): 192.4 log Kow used: 2.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 664 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.39E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.264E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.42 (KowWin est) Log Kaw used: -5.858 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.278 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6727 Biowin2 (Non-Linear Model) : 0.8842 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4951 (weeks-months) Biowin4 (Primary Survey Model) : 3.4754 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3787 Biowin6 (MITI Non-Linear Model): 0.1404 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1478 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): 0.00308 Pa (2.31E-005 mm Hg) Log Koa (Koawin est ): 8.278 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000974 Octanol/air (Koa) model: 4.66E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.034 Mackay model : 0.0723 Octanol/air (Koa) model: 0.00371 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.8435 E-12 cm3/molecule-sec Half-Life = 5.802 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 69.624 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0531 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 271.6 Log Koc: 2.434 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.080E-001 L/mol-sec Kb Half-Life at pH 8: 19.660 days Kb Half-Life at pH 7: 196.599 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.161 (BCF = 14.48) log Kow used: 2.42 (estimated) Volatilization from Water: Henry LC: 3.39E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.756E+004 hours (1149 days) Half-Life from Model Lake : 3.008E+005 hours (1.253E+004 days) Removal In Wastewater Treatment: Total removal: 2.89 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.79 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 0.258 139 1000 Water 17.7 900 1000 Soil 82 1.8e+003 1000 Sediment 0.126 8.1e+003 0 Persistence Time: 1.5e+003 hr
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