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1-(6-Methyl-2-pyridinyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
Cc1cccc(n1)N2CN(CNC2=S)CCc3ccccc3
InChI=1S/C17H20N4S/c1-14-6-5-9-16(19-14)21-13-20(12-18-17(21)22)11-10-15-7-3-2-4-8-15/h2-9H,10-13H2,1H3,(H,18,22)
OTAAEPYZIZPDAO-UHFFFAOYSA-N
CSID:12943853, http://www.chemspider.com/Chemical-Structure.12943853.html (accessed 07:53, Apr 23, 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) = 3.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.89 (Adapted Stein & Brown method) Melting Pt (deg C): 205.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.09E-010 (Modified Grain method) Subcooled liquid VP: 6.6E-008 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): 49.14 log Kow used: 3.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 276.85 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.99E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.768E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.90 (KowWin est) Log Kaw used: -6.389 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.289 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6866 Biowin2 (Non-Linear Model) : 0.5880 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8579 (months ) Biowin4 (Primary Survey Model) : 3.1635 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0687 Biowin6 (MITI Non-Linear Model): 0.0077 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4184 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): 8.8E-006 Pa (6.6E-008 mm Hg) Log Koa (Koawin est ): 10.289 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.341 Octanol/air (Koa) model: 0.00478 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.925 Mackay model : 0.965 Octanol/air (Koa) model: 0.276 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 379.9778 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.267 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6690 Log Koc: 3.825 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 = 2.305 (BCF = 201.8) log Kow used: 3.90 (estimated) Volatilization from Water: Henry LC: 9.99E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.036E+005 hours (4316 days) Half-Life from Model Lake : 1.13E+006 hours (4.709E+004 days) Removal In Wastewater Treatment: Total removal: 25.72 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.43 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 0.0183 0.676 1000 Water 13.4 1.44e+003 1000 Soil 83.5 2.88e+003 1000 Sediment 3.14 1.3e+004 0 Persistence Time: 1.69e+003 hr
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