Try beta.chemspider
N-(1,3-Benzothiazol-2-yl)-2-{[4-methyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
Cc1cccc(c1)c2nnc(n2C)SCC(=O)Nc3nc4ccccc4s3
InChI=1S/C19H17N5OS2/c1-12-6-5-7-13(10-12)17-22-23-19(24(17)2)26-11-16(25)21-18-20-14-8-3-4-9-15(14)27-18/h3-10H,11H2,1-2H3,(H,20,21,25)
FABDQHDZESWJGY-UHFFFAOYSA-N
CSID:1094467, http://www.chemspider.com/Chemical-Structure.1094467.html (accessed 04:52, Jun 1, 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) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 628.42 (Adapted Stein & Brown method) Melting Pt (deg C): 272.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5E-014 (Modified Grain method) Subcooled liquid VP: 1.33E-011 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): 0.5352 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3677 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.68E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.431E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -16.718 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.148 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8241 Biowin2 (Non-Linear Model) : 0.6595 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1961 (months ) Biowin4 (Primary Survey Model) : 3.4140 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1808 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9206 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): 1.77E-009 Pa (1.33E-011 mm Hg) Log Koa (Koawin est ): 21.148 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.69E+003 Octanol/air (Koa) model: 3.45E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.2546 E-12 cm3/molecule-sec Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.166 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.974E+006 Log Koc: 6.776 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 = 2.713 (BCF = 516.4) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 4.68E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.488E+015 hours (1.037E+014 days) Half-Life from Model Lake : 2.714E+016 hours (1.131E+015 days) Removal In Wastewater Treatment: Total removal: 52.30 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.80 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 2.67e-007 4.33 1000 Water 7.82 1.44e+003 1000 Soil 85.6 2.88e+003 1000 Sediment 6.56 1.3e+004 0 Persistence Time: 3.06e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight