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Ethyl [(5-{[(3-chlorophenyl)amino]methyl}-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CCOC(=O)CSc1nnc(o1)CNc2cccc(c2)Cl
InChI=1S/C13H14ClN3O3S/c1-2-19-12(18)8-21-13-17-16-11(20-13)7-15-10-5-3-4-9(14)6-10/h3-6,15H,2,7-8H2,1H3
CZRVJVLBWNMECD-UHFFFAOYSA-N
CSID:756058, http://www.chemspider.com/Chemical-Structure.756058.html (accessed 16:13, 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) = 1.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.56 (Adapted Stein & Brown method) Melting Pt (deg C): 187.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-008 (Modified Grain method) Subcooled liquid VP: 6.33E-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): 295.7 log Kow used: 1.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 487.39 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.867E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.70 (KowWin est) Log Kaw used: -12.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.002 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3495 Biowin2 (Non-Linear Model) : 0.1841 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2735 (weeks-months) Biowin4 (Primary Survey Model) : 3.3301 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0056 Biowin6 (MITI Non-Linear Model): 0.0090 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0888 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): 8.44E-005 Pa (6.33E-007 mm Hg) Log Koa (Koawin est ): 14.002 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0355 Octanol/air (Koa) model: 24.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.562 Mackay model : 0.74 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.6145 E-12 cm3/molecule-sec Half-Life = 0.229 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.753 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.651 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 716.8 Log Koc: 2.855 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.587E+000 L/mol-sec Kb Half-Life at pH 8: 5.055 days Kb Half-Life at pH 7: 50.545 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.611 (BCF = 4.087) log Kow used: 1.70 (estimated) Volatilization from Water: Henry LC: 1.22E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.689E+010 hours (3.62E+009 days) Half-Life from Model Lake : 9.479E+011 hours (3.949E+010 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 3.59e-007 5.51 1000 Water 28.9 900 1000 Soil 71 1.8e+003 1000 Sediment 0.0834 8.1e+003 0 Persistence Time: 1.27e+003 hr
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