Try beta.chemspider
4-(1,3-Benzothiazol-6-ylamino)-6-[ethyl(1H-indazol-6-yl)amino]-1,3,5-triazin-2(5H)-one
O=C\1\N=C(/NC(=N/1)/N(c3ccc2cnnc2c3)CC)Nc4ccc5ncsc5c4
InChI=1S/C19H16N8OS/c1-2-27(13-5-3-11-9-21-26-15(11)8-13)18-23-17(24-19(28)25-18)22-12-4-6-14-16(7-12)29-10-20-14/h3-10H,2H2,1H3,(H,21,26)(H2,22,23,24,25,28)
CWZKTGWRMVQXDI-UHFFFAOYSA-N
CSID:9916662, http://www.chemspider.com/Chemical-Structure.9916662.html (accessed 19:50, Jul 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) = 2.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 730.48 (Adapted Stein & Brown method) Melting Pt (deg C): 320.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-017 (Modified Grain method) Subcooled liquid VP: 2.53E-014 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): 1.783 log Kow used: 2.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1653 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.57E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.543E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.46 (KowWin est) Log Kaw used: -21.729 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.189 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3217 Biowin2 (Non-Linear Model) : 0.0097 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1727 (months ) Biowin4 (Primary Survey Model) : 3.1573 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5302 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2588 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): 3.37E-012 Pa (2.53E-014 mm Hg) Log Koa (Koawin est ): 24.189 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.89E+005 Octanol/air (Koa) model: 3.79E+011 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 = 271.8535 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.328 Min 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 : 3.828E+006 Log Koc: 6.583 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 = 1.197 (BCF = 15.73) log Kow used: 2.46 (estimated) Volatilization from Water: Henry LC: 4.57E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.573E+020 hours (1.072E+019 days) Half-Life from Model Lake : 2.807E+021 hours (1.17E+020 days) Removal In Wastewater Treatment: Total removal: 2.99 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.89 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 2.43e-009 0.944 1000 Water 15.2 1.44e+003 1000 Soil 84.7 2.88e+003 1000 Sediment 0.121 1.3e+004 0 Persistence Time: 2.33e+003 hr
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