Try beta.chemspider
1-Phenyl-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
c1ccc(cc1)CCN2CNC(=S)N(C2)c3ccccc3
InChI=1S/C17H19N3S/c21-17-18-13-19(12-11-15-7-3-1-4-8-15)14-20(17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,21)
HFHIZEMZLYYFDO-UHFFFAOYSA-N
CSID:657274, http://www.chemspider.com/Chemical-Structure.657274.html (accessed 01:30, Jul 4, 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) = 4.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.86 (Adapted Stein & Brown method) Melting Pt (deg C): 197.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.69E-009 (Modified Grain method) Subcooled liquid VP: 1.77E-007 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): 17.05 log Kow used: 4.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.8398 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.92E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.174E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.54 (KowWin est) Log Kaw used: -3.548 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.088 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9217 Biowin2 (Non-Linear Model) : 0.9686 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2021 (months ) Biowin4 (Primary Survey Model) : 3.2773 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0155 Biowin6 (MITI Non-Linear Model): 0.0174 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6604 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): 2.36E-005 Pa (1.77E-007 mm Hg) Log Koa (Koawin est ): 8.088 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.127 Octanol/air (Koa) model: 3.01E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.821 Mackay model : 0.91 Octanol/air (Koa) model: 0.0024 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 453.7960 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.970 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.866 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4130 Log Koc: 3.616 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 = 2.799 (BCF = 629.1) log Kow used: 4.54 (estimated) Volatilization from Water: Henry LC: 6.92E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 147.7 hours (6.153 days) Half-Life from Model Lake : 1756 hours (73.15 days) Removal In Wastewater Treatment: Total removal: 58.21 percent Total biodegradation: 0.54 percent Total sludge adsorption: 57.52 percent Total to Air: 0.15 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.015 0.566 1000 Water 11.2 1.44e+003 1000 Soil 76.6 2.88e+003 1000 Sediment 12.2 1.3e+004 0 Persistence Time: 1.84e+003 hr
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