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3-[(Dibutylamino)methyl]-1,3-thiazolidine-2,4-dione
CCCCN(CCCC)CN1C(=O)CSC1=O
InChI=1S/C12H22N2O2S/c1-3-5-7-13(8-6-4-2)10-14-11(15)9-17-12(14)16/h3-10H2,1-2H3
AVJKVFBQJROVOI-UHFFFAOYSA-N
CSID:3654864, http://www.chemspider.com/Chemical-Structure.3654864.html (accessed 05:41, Jul 8, 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) = 2.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.54 (Adapted Stein & Brown method) Melting Pt (deg C): 183.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.23E-008 (Modified Grain method) Subcooled liquid VP: 1E-006 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): 363.1 log Kow used: 2.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2008 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.49E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.088E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.07 (KowWin est) Log Kaw used: -3.992 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.062 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6361 Biowin2 (Non-Linear Model) : 0.6909 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9701 (weeks ) Biowin4 (Primary Survey Model) : 3.7251 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2251 Biowin6 (MITI Non-Linear Model): 0.0765 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9715 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 (1E-006 mm Hg) Log Koa (Koawin est ): 6.062 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0225 Octanol/air (Koa) model: 2.83E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.448 Mackay model : 0.643 Octanol/air (Koa) model: 2.27E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.1779 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.903 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.546 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 439.2 Log Koc: 2.643 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 = 0.893 (BCF = 7.824) log Kow used: 2.07 (estimated) Volatilization from Water: Henry LC: 2.49E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 379.6 hours (15.82 days) Half-Life from Model Lake : 4276 hours (178.2 days) Removal In Wastewater Treatment: Total removal: 2.45 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.22 percent Total to Air: 0.14 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.199 1.81 1000 Water 30.6 360 1000 Soil 69 720 1000 Sediment 0.117 3.24e+003 0 Persistence Time: 426 hr
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