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5-Ethyl-1-phenyl-1,3,5-triazinane-2-thione
CCN1CNC(=S)N(C1)c2ccccc2
InChI=1S/C11H15N3S/c1-2-13-8-12-11(15)14(9-13)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,12,15)
UBDAFFLCYTVJAS-UHFFFAOYSA-N
CSID:657244, http://www.chemspider.com/Chemical-Structure.657244.html (accessed 22:47, May 18, 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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 383.70 (Adapted Stein & Brown method) Melting Pt (deg C): 150.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-006 (Modified Grain method) Subcooled liquid VP: 2.06E-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): 842.9 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 980.62 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.57E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.766E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -2.455 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.515 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7752 Biowin2 (Non-Linear Model) : 0.8941 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4231 (weeks-months) Biowin4 (Primary Survey Model) : 3.4507 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2259 Biowin6 (MITI Non-Linear Model): 0.0916 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3592 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): 0.00275 Pa (2.06E-005 mm Hg) Log Koa (Koawin est ): 5.515 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00109 Octanol/air (Koa) model: 8.04E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.038 Mackay model : 0.0804 Octanol/air (Koa) model: 6.43E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 445.9716 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.268 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0592 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 102.7 Log Koc: 2.012 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 = 1.655 (BCF = 45.2) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 8.57E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 11.68 hours Half-Life from Model Lake : 252.2 hours (10.51 days) Removal In Wastewater Treatment: Total removal: 10.15 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.96 percent Total to Air: 4.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0412 0.576 1000 Water 16 900 1000 Soil 83.6 1.8e+003 1000 Sediment 0.416 8.1e+003 0 Persistence Time: 905 hr
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