Try beta.chemspider
N-(1,3-Benzothiazol-2-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CCc1nnc(o1)SCC(=O)Nc2nc3ccccc3s2
InChI=1S/C13H12N4O2S2/c1-2-11-16-17-13(19-11)20-7-10(18)15-12-14-8-5-3-4-6-9(8)21-12/h3-6H,2,7H2,1H3,(H,14,15,18)
TVSWMCOXTMVNOD-UHFFFAOYSA-N
CSID:4322654, http://www.chemspider.com/Chemical-Structure.4322654.html (accessed 19:46, Jul 10, 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) = 2.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.69 (Adapted Stein & Brown method) Melting Pt (deg C): 233.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-011 (Modified Grain method) Subcooled liquid VP: 1.88E-009 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): 118.3 log Kow used: 2.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 395.06 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.11E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.742E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.22 (KowWin est) Log Kaw used: -16.537 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.757 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8598 Biowin2 (Non-Linear Model) : 0.8491 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3621 (weeks-months) Biowin4 (Primary Survey Model) : 3.5224 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0874 Biowin6 (MITI Non-Linear Model): 0.0065 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2889 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): 2.51E-007 Pa (1.88E-009 mm Hg) Log Koa (Koawin est ): 18.757 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12 Octanol/air (Koa) model: 1.4E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.1409 E-12 cm3/molecule-sec Half-Life = 0.194 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.328 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.963E+004 Log Koc: 4.293 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 = 1.010 (BCF = 10.23) log Kow used: 2.22 (estimated) Volatilization from Water: Henry LC: 7.11E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.474E+015 hours (6.141E+013 days) Half-Life from Model Lake : 1.608E+016 hours (6.7E+014 days) Removal In Wastewater Treatment: Total removal: 2.51 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.41 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 4.67e-009 4.66 1000 Water 19.4 900 1000 Soil 80.5 1.8e+003 1000 Sediment 0.1 8.1e+003 0 Persistence Time: 1.53e+003 hr
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