Try beta.chemspider
2-[(5-Ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CCc1nnc(o1)SCC(=O)Nc2nc3ccc(cc3s2)C
InChI=1S/C14H14N4O2S2/c1-3-12-17-18-14(20-12)21-7-11(19)16-13-15-9-5-4-8(2)6-10(9)22-13/h4-6H,3,7H2,1-2H3,(H,15,16,19)
RPLBHYPWQPBUKX-UHFFFAOYSA-N
CSID:1663383, http://www.chemspider.com/Chemical-Structure.1663383.html (accessed 20:36, Apr 30, 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) = 2.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.29 (Adapted Stein & Brown method) Melting Pt (deg C): 239.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.56E-012 (Modified Grain method) Subcooled liquid VP: 9.46E-010 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): 33.28 log Kow used: 2.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 123 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.85E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.029E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.77 (KowWin est) Log Kaw used: -16.494 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.264 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9078 Biowin2 (Non-Linear Model) : 0.8914 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2563 (weeks-months) Biowin4 (Primary Survey Model) : 3.4336 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0959 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5652 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): 1.26E-007 Pa (9.46E-010 mm Hg) Log Koa (Koawin est ): 19.264 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23.8 Octanol/air (Koa) model: 4.51E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.5565 E-12 cm3/molecule-sec Half-Life = 0.319 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.825 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.178E+004 Log Koc: 4.502 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 = 1.431 (BCF = 26.99) log Kow used: 2.77 (estimated) Volatilization from Water: Henry LC: 7.85E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.364E+015 hours (5.683E+013 days) Half-Life from Model Lake : 1.488E+016 hours (6.2E+014 days) Removal In Wastewater Treatment: Total removal: 4.15 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.04 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 9.27e-009 7.65 1000 Water 13.9 900 1000 Soil 85.9 1.8e+003 1000 Sediment 0.194 8.1e+003 0 Persistence Time: 1.73e+003 hr
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