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4-Ethyl-N-(4-ethylphenyl)-4,5-dihydro-1,3-thiazol-2-amine
CCc1ccc(cc1)NC2=NC(CS2)CC
InChI=1S/C13H18N2S/c1-3-10-5-7-12(8-6-10)15-13-14-11(4-2)9-16-13/h5-8,11H,3-4,9H2,1-2H3,(H,14,15)
IOULONIGCOQTQK-UHFFFAOYSA-N
CSID:2633752, http://www.chemspider.com/Chemical-Structure.2633752.html (accessed 06:18, Jun 1, 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) = 4.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 345.07 (Adapted Stein & Brown method) Melting Pt (deg C): 122.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.84E-005 (Modified Grain method) Subcooled liquid VP: 0.000173 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): 1.973 log Kow used: 4.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.3039 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.34E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.876E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.88 (KowWin est) Log Kaw used: -6.865 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.745 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4569 Biowin2 (Non-Linear Model) : 0.1612 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4715 (weeks-months) Biowin4 (Primary Survey Model) : 3.3327 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0832 Biowin6 (MITI Non-Linear Model): 0.0106 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1590 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): 0.0231 Pa (0.000173 mm Hg) Log Koa (Koawin est ): 11.745 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00013 Octanol/air (Koa) model: 0.136 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00468 Mackay model : 0.0103 Octanol/air (Koa) model: 0.916 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.7016 E-12 cm3/molecule-sec Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.015 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00749 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7528 Log Koc: 3.877 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 = 3.055 (BCF = 1135) log Kow used: 4.88 (estimated) Volatilization from Water: Henry LC: 3.34E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.684E+005 hours (1.118E+004 days) Half-Life from Model Lake : 2.928E+006 hours (1.22E+005 days) Removal In Wastewater Treatment: Total removal: 73.54 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.89 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 0.0182 4.03 1000 Water 9.23 900 1000 Soil 74.5 1.8e+003 1000 Sediment 16.2 8.1e+003 0 Persistence Time: 2e+003 hr
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