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5-Cyclohexyl-1-(1-naphthyl)-1,3,5-triazinane-2-thione
c1ccc2c(c1)cccc2N3CN(CNC3=S)C4CCCCC4
InChI=1S/C19H23N3S/c23-19-20-13-21(16-9-2-1-3-10-16)14-22(19)18-12-6-8-15-7-4-5-11-17(15)18/h4-8,11-12,16H,1-3,9-10,13-14H2,(H,20,23)
FDGISCLREQOXQG-UHFFFAOYSA-N
CSID:810242, http://www.chemspider.com/Chemical-Structure.810242.html (accessed 18:17, May 11, 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) = 6.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.18 (Adapted Stein & Brown method) Melting Pt (deg C): 215.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-010 (Modified Grain method) Subcooled liquid VP: 1.91E-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): 0.6484 log Kow used: 6.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2105 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.182E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.01 (KowWin est) Log Kaw used: -3.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.338 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5975 Biowin2 (Non-Linear Model) : 0.2415 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1709 (months ) Biowin4 (Primary Survey Model) : 3.2956 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0063 Biowin6 (MITI Non-Linear Model): 0.0115 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2753 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): 2.55E-006 Pa (1.91E-008 mm Hg) Log Koa (Koawin est ): 9.338 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.18 Octanol/air (Koa) model: 0.000535 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.977 Mackay model : 0.99 Octanol/air (Koa) model: 0.041 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 524.9243 E-12 cm3/molecule-sec Half-Life = 0.020 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.671 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.686E+004 Log Koc: 4.227 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 = 3.930 (BCF = 8513) log Kow used: 6.01 (estimated) Volatilization from Water: Henry LC: 1.15E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 93.69 hours (3.904 days) Half-Life from Model Lake : 1173 hours (48.89 days) Removal In Wastewater Treatment: Total removal: 92.20 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.42 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00626 0.489 1000 Water 2.96 1.44e+003 1000 Soil 37.7 2.88e+003 1000 Sediment 59.3 1.3e+004 0 Persistence Time: 3.74e+003 hr
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