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5-(2-Phenylethyl)-1,3,5-triazinane-2-thione
c1ccc(cc1)CCN2CNC(=S)NC2
InChI=1S/C11H15N3S/c15-11-12-8-14(9-13-11)7-6-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,12,13,15)
DERVQHYGLXXOOB-UHFFFAOYSA-N
CSID:645524, http://www.chemspider.com/Chemical-Structure.645524.html (accessed 06:34, Jun 17, 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) = 2.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.46 (Adapted Stein & Brown method) Melting Pt (deg C): 164.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.95E-007 (Modified Grain method) Subcooled liquid VP: 8.1E-006 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): 4555 log Kow used: 2.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4330.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.886E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.20 (KowWin est) Log Kaw used: -4.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.461 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8298 Biowin2 (Non-Linear Model) : 0.9376 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3482 (weeks-months) Biowin4 (Primary Survey Model) : 3.3822 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1698 Biowin6 (MITI Non-Linear Model): 0.0803 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4014 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): 0.00108 Pa (8.1E-006 mm Hg) Log Koa (Koawin est ): 6.461 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00278 Octanol/air (Koa) model: 7.1E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0912 Mackay model : 0.182 Octanol/air (Koa) model: 5.68E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 370.2412 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.800 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.137 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 641 Log Koc: 2.807 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 = 0.994 (BCF = 9.873) log Kow used: 2.20 (estimated) Volatilization from Water: Henry LC: 1.34E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 651.5 hours (27.15 days) Half-Life from Model Lake : 7232 hours (301.3 days) Removal In Wastewater Treatment: Total removal: 2.55 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.38 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0412 0.693 1000 Water 27.6 900 1000 Soil 72.3 1.8e+003 1000 Sediment 0.138 8.1e+003 0 Persistence Time: 846 hr
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