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8-Isopropyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione
CC(C)N1CCC2(CC1)NC(=S)C(=N2)c3ccccc3
InChI=1S/C16H21N3S/c1-12(2)19-10-8-16(9-11-19)17-14(15(20)18-16)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,18,20)
LNGUEHNGUJMNDO-UHFFFAOYSA-N
CSID:20233667, http://www.chemspider.com/Chemical-Structure.20233667.html (accessed 03:17, Jun 6, 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) = 4.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.64 (Adapted Stein & Brown method) Melting Pt (deg C): 183.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-008 (Modified Grain method) Subcooled liquid VP: 9.94E-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): 1.071 log Kow used: 4.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.904 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.12E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.804E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.84 (KowWin est) Log Kaw used: -6.536 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.376 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5598 Biowin2 (Non-Linear Model) : 0.3709 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0649 (months ) Biowin4 (Primary Survey Model) : 3.2019 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0366 Biowin6 (MITI Non-Linear Model): 0.0210 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2049 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): 0.000133 Pa (9.94E-007 mm Hg) Log Koa (Koawin est ): 11.376 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0226 Octanol/air (Koa) model: 0.0583 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.45 Mackay model : 0.644 Octanol/air (Koa) model: 0.824 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 175.8665 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.730 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.547 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.345E+004 Log Koc: 4.129 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 = 3.026 (BCF = 1061) log Kow used: 4.84 (estimated) Volatilization from Water: Henry LC: 7.12E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.394E+005 hours (5809 days) Half-Life from Model Lake : 1.521E+006 hours (6.338E+004 days) Removal In Wastewater Treatment: Total removal: 72.00 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.36 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 0.021 1.46 1000 Water 8.8 1.44e+003 1000 Soil 72.3 2.88e+003 1000 Sediment 18.9 1.3e+004 0 Persistence Time: 2.38e+003 hr
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