N,N-Diethyl-3-{[4-(2-methyl-2-propanyl)-1,3-thiazol-2-yl]sulfanyl}propanamide
O=C(N(CC)CC)CCSc1nc(cs1)C(C)(C)C CopyCopied
InChI=1S/C14H24N2OS2/c1-6-16(7-2)12(17)8-9-18-13-15-11(10-19-13)14(3,4)5/h10H,6-9H2,1-5H3 CopyCopied
AIYMFCGAZPOVEN-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.68 (Adapted Stein & Brown method) Melting Pt (deg C): 160.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.92E-007 (Modified Grain method) Subcooled liquid VP: 7.16E-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): 3.741 log Kow used: 4.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33.842 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.94E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.086E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.11 (KowWin est) Log Kaw used: -10.695 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.805 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6307 Biowin2 (Non-Linear Model) : 0.4280 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2688 (weeks-months) Biowin4 (Primary Survey Model) : 3.4662 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2204 Biowin6 (MITI Non-Linear Model): 0.0508 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4554 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): 0.000955 Pa (7.16E-006 mm Hg) Log Koa (Koawin est ): 14.805 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00314 Octanol/air (Koa) model: 157 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.102 Mackay model : 0.201 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.6634 E-12 cm3/molecule-sec Half-Life = 0.196 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.348 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.151 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.929E+004 Log Koc: 4.285 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 = 2.468 (BCF = 293.6) log Kow used: 4.11 (estimated) Volatilization from Water: Henry LC: 4.94E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.054E+009 hours (8.56E+007 days) Half-Life from Model Lake : 2.241E+010 hours (9.338E+008 days) Removal In Wastewater Treatment: Total removal: 35.33 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.97 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 4.04e-006 4.7 1000 Water 10.8 900 1000 Soil 85.9 1.8e+003 1000 Sediment 3.29 8.1e+003 0 Persistence Time: 1.9e+003 hr
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