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5-(2-Phenylethyl)-1-(tetrahydro-2-furanylmethyl)-1,3,5-triazinane-2-thione
c1ccc(cc1)CCN2CNC(=S)N(C2)CC3CCCO3
InChI=1S/C16H23N3OS/c21-16-17-12-18(9-8-14-5-2-1-3-6-14)13-19(16)11-15-7-4-10-20-15/h1-3,5-6,15H,4,7-13H2,(H,17,21)
KCPXZNLTQWETPB-UHFFFAOYSA-N
CSID:3555734, http://www.chemspider.com/Chemical-Structure.3555734.html (accessed 13:13, Apr 25, 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) = 2.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.56 (Adapted Stein & Brown method) Melting Pt (deg C): 194.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.48E-009 (Modified Grain method) Subcooled liquid VP: 2.68E-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): 363 log Kow used: 2.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 663.19 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.48E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.960E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.93 (KowWin est) Log Kaw used: -6.737 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.667 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4424 Biowin2 (Non-Linear Model) : 0.1286 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1537 (months ) Biowin4 (Primary Survey Model) : 3.2511 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0420 Biowin6 (MITI Non-Linear Model): 0.0186 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9533 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): 3.57E-005 Pa (2.68E-007 mm Hg) Log Koa (Koawin est ): 9.667 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.084 Octanol/air (Koa) model: 0.00114 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.752 Mackay model : 0.87 Octanol/air (Koa) model: 0.0836 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 403.3463 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.093 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.811 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 989.8 Log Koc: 2.996 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 = 1.559 (BCF = 36.22) log Kow used: 2.93 (estimated) Volatilization from Water: Henry LC: 4.48E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.284E+005 hours (9517 days) Half-Life from Model Lake : 2.492E+006 hours (1.038E+005 days) Removal In Wastewater Treatment: Total removal: 5.14 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.02 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 0.0169 0.636 1000 Water 15.7 1.44e+003 1000 Soil 83.9 2.88e+003 1000 Sediment 0.335 1.3e+004 0 Persistence Time: 1.61e+003 hr
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