Try beta.chemspider
4-(1,3-Benzothiazol-6-ylamino)-6-{benzyl[3-(4-methyl-1-piperazinyl)propyl]amino}-1,3,5-triazin-2(5H)-one
O=C\1\N=C(/NC(=N/1)/N(Cc2ccccc2)CCCN3CCN(C)CC3)Nc4ccc5ncsc5c4
InChI=1S/C25H30N8OS/c1-31-12-14-32(15-13-31)10-5-11-33(17-19-6-3-2-4-7-19)24-28-23(29-25(34)30-24)27-20-8-9-21-22(16-20)35-18-26-21/h2-4,6-9,16,18H,5,10-15,17H2,1H3,(H2,27,28,29,30,34)
QNTZXRPYCJOUPS-UHFFFAOYSA-N
CSID:8430506, http://www.chemspider.com/Chemical-Structure.8430506.html (accessed 23:20, Jun 15, 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) = 2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 738.53 (Adapted Stein & Brown method) Melting Pt (deg C): 324.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.46E-018 (Modified Grain method) Subcooled liquid VP: 1.53E-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): 13.77 log Kow used: 2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9775e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.49E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.029E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.08 (KowWin est) Log Kaw used: -25.736 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.816 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0022 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4924 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4604 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8290 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7211 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): 2.04E-012 Pa (1.53E-014 mm Hg) Log Koa (Koawin est ): 27.816 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.47E+006 Octanol/air (Koa) model: 1.61E+015 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 = 494.4566 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.575 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 : 1.72E+008 Log Koc: 8.236 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 = 0.901 (BCF = 7.966) log Kow used: 2.08 (estimated) Volatilization from Water: Henry LC: 4.49E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.888E+024 hours (1.203E+023 days) Half-Life from Model Lake : 3.151E+025 hours (1.313E+024 days) Removal In Wastewater Treatment: Total removal: 2.33 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.23 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 2.91e-013 0.519 1000 Water 21.2 4.32e+003 1000 Soil 78.7 8.64e+003 1000 Sediment 0.0954 3.89e+004 0 Persistence Time: 3.23e+003 hr
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