2-(Dibutylamino)-4-methyl-1,3-thiazole-5-carbaldehyde
CCCCN(CCCC)c1nc(c(s1)C=O)C
InChI=1S/C13H22N2OS/c1-4-6-8-15(9-7-5-2)13-14-11(3)12(10-16)17-13/h10H,4-9H2,1-3H3
WPOSGLKNWYLBFL-UHFFFAOYSA-N
CSID:555278, http://www.chemspider.com/Chemical-Structure.555278.html (accessed 17:41, Mar 28, 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) = 5.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 354.38 (Adapted Stein & Brown method) Melting Pt (deg C): 130.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.21E-006 (Modified Grain method) Subcooled liquid VP: 0.000104 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): 0.9269 log Kow used: 5.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 107.22 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.17E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.326E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.13 (KowWin est) Log Kaw used: -7.426 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.556 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9773 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9263 (weeks ) Biowin4 (Primary Survey Model) : 3.8590 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6207 Biowin6 (MITI Non-Linear Model): 0.5022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1266 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0139 Pa (0.000104 mm Hg) Log Koa (Koawin est ): 12.556 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000216 Octanol/air (Koa) model: 0.883 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00775 Mackay model : 0.017 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.2404 E-12 cm3/molecule-sec Half-Life = 0.236 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.837 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0124 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 589.4 Log Koc: 2.770 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 = 3.251 (BCF = 1784) log Kow used: 5.13 (estimated) Volatilization from Water: Henry LC: 9.17E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.018E+006 hours (4.243E+004 days) Half-Life from Model Lake : 1.111E+007 hours (4.629E+005 days) Removal In Wastewater Treatment: Total removal: 81.42 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.72 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 0.013 5.67 1000 Water 12.1 360 1000 Soil 69.7 720 1000 Sediment 18.2 3.24e+003 0 Persistence Time: 922 hr
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