3-Phenyl-3,4-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-6(7H)-one
c1ccc(cc1)N2CN=C3N(C2)C(=O)CS3
InChI=1S/C11H11N3OS/c15-10-6-16-11-12-7-13(8-14(10)11)9-4-2-1-3-5-9/h1-5H,6-8H2
RHYYCQIWPPQUBO-UHFFFAOYSA-N
CSID:496061, http://www.chemspider.com/Chemical-Structure.496061.html (accessed 22:32, Mar 28, 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) = 1.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.04 (Adapted Stein & Brown method) Melting Pt (deg C): 163.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.13E-007 (Modified Grain method) Subcooled liquid VP: 1.1E-005 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): 3600 log Kow used: 1.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23485 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.86E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.522E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.06 (KowWin est) Log Kaw used: -7.702 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.762 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7695 Biowin2 (Non-Linear Model) : 0.8769 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3966 (weeks-months) Biowin4 (Primary Survey Model) : 3.4335 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1602 Biowin6 (MITI Non-Linear Model): 0.0545 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4257 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): 0.00147 Pa (1.1E-005 mm Hg) Log Koa (Koawin est ): 8.762 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00205 Octanol/air (Koa) model: 0.000142 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0688 Mackay model : 0.141 Octanol/air (Koa) model: 0.0112 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.0513 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.635 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.105 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 511.6 Log Koc: 2.709 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 = 0.120 (BCF = 1.318) log Kow used: 1.06 (estimated) Volatilization from Water: Henry LC: 4.86E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.84E+006 hours (7.667E+004 days) Half-Life from Model Lake : 2.007E+007 hours (8.364E+005 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.00634 1.27 1000 Water 40.4 900 1000 Soil 59.5 1.8e+003 1000 Sediment 0.0865 8.1e+003 0 Persistence Time: 1.02e+003 hr
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