Try beta.chemspider
2-{[5,7-Bis(ethylamino)[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl}-1-(3-methoxyphenyl)ethanone
O=C(c1cccc(OC)c1)CSc2nnc3nc(nc(n23)NCC)NCC
InChI=1S/C17H21N7O2S/c1-4-18-14-20-15(19-5-2)24-16(21-14)22-23-17(24)27-10-13(25)11-7-6-8-12(9-11)26-3/h6-9H,4-5,10H2,1-3H3,(H2,18,19,20,21,22)
FOUUTQLSJFVWRH-UHFFFAOYSA-N
CSID:5619521, http://www.chemspider.com/Chemical-Structure.5619521.html (accessed 18:34, May 16, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.53 (Adapted Stein & Brown method) Melting Pt (deg C): 231.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-011 (Modified Grain method) Subcooled liquid VP: 2.7E-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): 2.108 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.114 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.966E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -16.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.045 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2343 Biowin2 (Non-Linear Model) : 0.0109 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9924 (months ) Biowin4 (Primary Survey Model) : 3.1269 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2606 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4759 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): 3.6E-007 Pa (2.7E-009 mm Hg) Log Koa (Koawin est ): 20.045 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.33 Octanol/air (Koa) model: 2.72E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.3859 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.230 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 : 3.015E+005 Log Koc: 5.479 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 = 1.061 (BCF = 11.51) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 1.36E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.474E+014 hours (3.531E+013 days) Half-Life from Model Lake : 9.244E+015 hours (3.852E+014 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 3.24e-009 2.46 1000 Water 8.76 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.56 1.3e+004 0 Persistence Time: 2.88e+003 hr
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